3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine

C112H108Cl5N15O5 — CID 158339846

IUPAC3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine
SMILESC.C.C1COCCN1.Cc1ncccc1C(=O)O.Clc1cc(-c2cc3ncccc3c(Cl)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.Clc1cc(-c2cc3ncccc3c(N3CCOCC3)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1.Nc1ccc(-c2cc3ncccc3c(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C32H29ClN4O.C28H21Cl2N3.C21H17ClN2.C18H17ClN4O.C7H7NO2.C4H9NO.2CH4/c33-28-20-26(29-21-30-27(12-7-15-34-30)32(35-29)36-16-18-38-19-17-36)13-14-31(28)37(22-24-8-3-1-4-9-24)23-25-10-5-2-6-11-25;29-24-16-22(25-17-26-23(28(30)32-25)12-7-15-31-26)13-14-27(24)33(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21;22-20-13-19(14-23)11-12-21(20)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;19-14-10-12(3-4-15(14)20)16-11-17-13(2-1-5-21-17)18(22-16)23-6-8-24-9-7-23;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;;/h1-15,20-21H,16-19,22-23H2;1-17H,18-19H2;1-13H,15-16H2;1-5,10-11H,6-9,20H2;2-4H,1H3,(H,9,10);5H,1-4H2;2*1H4
InChIKeyGRAJCZDMVNFQHL-UHFFFAOYSA-N
MW1921.46 g/mol
LogP25.56
Rot. Bonds21

About 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine

3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine (PubChem CID 158339846) has the molecular formula C112H108Cl5N15O5 and a molecular weight of 1921.46 g/mol. Its IUPAC name is 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine.

Molecular Properties

Compound Name3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine
PubChem CID158339846
Molecular FormulaC112H108Cl5N15O5
Molecular Weight1921.46 g/mol
Exact Mass1917.71
IUPAC Name3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine
SMILESC.C.C1COCCN1.Cc1ncccc1C(=O)O.Clc1cc(-c2cc3ncccc3c(Cl)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.Clc1cc(-c2cc3ncccc3c(N3CCOCC3)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1.Nc1ccc(-c2cc3ncccc3c(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C32H29ClN4O.C28H21Cl2N3.C21H17ClN2.C18H17ClN4O.C7H7NO2.C4H9NO.2CH4/c33-28-20-26(29-21-30-27(12-7-15-34-30)32(35-29)36-16-18-38-19-17-36)13-14-31(28)37(22-24-8-3-1-4-9-24)23-25-10-5-2-6-11-25;29-24-16-22(25-17-26-23(28(30)32-25)12-7-15-31-26)13-14-27(24)33(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21;22-20-13-19(14-23)11-12-21(20)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;19-14-10-12(3-4-15(14)20)16-11-17-13(2-1-5-21-17)18(22-16)23-6-8-24-9-7-23;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;;/h1-15,20-21H,16-19,22-23H2;1-17H,18-19H2;1-13H,15-16H2;1-5,10-11H,6-9,20H2;2-4H,1H3,(H,9,10);5H,1-4H2;2*1H4
InChIKeyGRAJCZDMVNFQHL-UHFFFAOYSA-N
XLogP25.56
TPSA233.26 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.46
LogP ≤ 525.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine with MolForge

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Related Compounds

4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-methylpyridine-3-carboxamide;[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]methanol;2-N-[3-(dimethylamino)propyl]-4-N-[2-(2-fluorophenyl)quinolin-4-yl]pyridine-2,4-diamine;2-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]quinolin-4-yl]-1,3,5-triazine-2,4-diamine
CID 158326638
deuterium monohydride;4-(dibenzylamino)-3-(trifluoromethyl)benzonitrile;N,N-dibenzyl-4-(5-chloro-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline;N,N-dibenzyl-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine;4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline
CID 161253835
5-(aminomethyl)-6-methyl-N-(2-phenylmethoxyethyl)pyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157779352
6-amino-4-methyl-1H-quinolin-2-one;5-chloro-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;bis(5-chloro-2-morpholin-4-ylpyridine-3-carboxylic acid);2,5-dichloropyridine-3-carboxylic acid;oxane
CID 157796366
CID 159227178
CID 159227178
1-benzylindole-4-carbonitrile;7-(1-benzylindol-4-yl)-5-chloro-1,6-naphthyridine;4-[7-(1-benzylindol-4-yl)-1,6-naphthyridin-5-yl]morpholine;4-[7-(1H-indol-4-yl)-1,6-naphthyridin-5-yl]morpholine;methane;2-methylpyridine-3-carboxylic acid;morpholine
CID 159314722
2-chloro-4-(dibenzylamino)benzonitrile;3-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-3-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-3-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine;hydrofluoride
CID 160010119
Sodium;azane;cyclopropanamine;4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxylic acid;methane;methyl 6-chloro-4-(cyclopropylamino)pyridine-3-carboxylate;methyl 4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate;1,6-naphthyridin-2-amine;hydroxide
CID 160172703
2-chloroquinoline-8-carboxylic acid;2-(5-methyl-3-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide;2-(5-methyl-3-pyridinyl)quinoline-8-carboxylic acid
CID 160411602
4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyrimidine-5-carbonitrile;[4-[[2-(2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]methanol
CID 160565986
Sodium;azane;cyclopropanamine;4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxylic acid;methane;methyl 6-chloro-4-(cyclopropylamino)pyridine-3-carboxylate;methyl 4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate;1,6-naphthyridin-2-amine;hydroxide
CID 162160474
CID 167568714
CID 167568714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine?
The IUPAC name of 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine (CID 158339846) is 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine.
What is the SMILES notation for 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine?
The canonical SMILES for 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine is C.C.C1COCCN1.Cc1ncccc1C(=O)O.Clc1cc(-c2cc3ncccc3c(Cl)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.Clc1cc(-c2cc3ncccc3c(N3CCOCC3)n2)ccc1N(Cc1ccccc1)Cc1ccccc1.N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1.Nc1ccc(-c2cc3ncccc3c(N3CCOCC3)n2)cc1Cl.
What is the InChIKey of 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine?
The InChIKey is GRAJCZDMVNFQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O.C28H21Cl2N3.C21H17ClN2.C18H17ClN4O.C7H7NO2.C4H9NO.2CH4/c33-28-20-26(29-21-30-27(12-7-15-34-30)32(35-29)36-16-18-38-19-17-36)13-14-31(28)37(22-24-8-3-1-4-9-24)23-25-10-5-2-6-11-25;29-24-16-22(25-17-26-23(28(30)32-25)12-7-15-31-26)13-14-27(24)33(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21;22-20-13-19(14-23)11-12-21(20)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;19-14-10-12(3-4-15(14)20)16-11-17-13(2-1-5-21-17)18(22-16)23-6-8-24-9-7-23;1-5-6(7(9)10)3-2-4-8-5;1-3-6-4-2-5-1;;/h1-15,20-21H,16-19,22-23H2;1-17H,18-19H2;1-13H,15-16H2;1-5,10-11H,6-9,20H2;2-4H,1H3,(H,9,10);5H,1-4H2;2*1H4.
What are the key properties of 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine?
3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine has a molecular weight of 1921.46 g/mol, XLogP of 25.56, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dibenzylamino)benzonitrile;2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-chloro-1,6-naphthyridin-7-yl)aniline;N,N-dibenzyl-2-chloro-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine is sourced from PubChem (CID 158339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).