2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid

C88H98ClN9O8 — CID 165079213

IUPAC2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid
SMILESC.C.C.C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2cc(Cc3cccc(C)c3)ccn2)cc1.Cc1cccc(Cc2ccnc(Cl)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)NCCO)cc3)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H23N3O2.C21H20N2O2.C20H18N2O2.C13H12ClN.C8H9NO2.4CH4/c1-16-3-2-4-17(13-16)14-18-9-10-23-21(15-18)25-20-7-5-19(6-8-20)22(27)24-11-12-26;1-15-4-3-5-16(12-15)13-17-10-11-22-20(14-17)23-19-8-6-18(7-9-19)21(24)25-2;1-14-3-2-4-15(11-14)12-16-9-10-21-19(13-16)22-18-7-5-17(6-8-18)20(23)24;1-10-3-2-4-11(7-10)8-12-5-6-15-13(14)9-12;1-11-8(10)6-2-4-7(9)5-3-6;;;;/h2-10,13,15,26H,11-12,14H2,1H3,(H,23,25)(H,24,27);3-12,14H,13H2,1-2H3,(H,22,23);2-11,13H,12H2,1H3,(H,21,22)(H,23,24);2-7,9H,8H2,1H3;2-5H,9H2,1H3;4*1H4
InChIKeyUVMCKXMWCJWPGN-UHFFFAOYSA-N
MW1445.26 g/mol
LogP19.61
Rot. Bonds20

About 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid

2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid (PubChem CID 165079213) has the molecular formula C88H98ClN9O8 and a molecular weight of 1445.26 g/mol. Its IUPAC name is 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid
PubChem CID165079213
Molecular FormulaC88H98ClN9O8
Molecular Weight1445.26 g/mol
Exact Mass1443.72
IUPAC Name2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid
SMILESC.C.C.C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2cc(Cc3cccc(C)c3)ccn2)cc1.Cc1cccc(Cc2ccnc(Cl)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)NCCO)cc3)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H23N3O2.C21H20N2O2.C20H18N2O2.C13H12ClN.C8H9NO2.4CH4/c1-16-3-2-4-17(13-16)14-18-9-10-23-21(15-18)25-20-7-5-19(6-8-20)22(27)24-11-12-26;1-15-4-3-5-16(12-15)13-17-10-11-22-20(14-17)23-19-8-6-18(7-9-19)21(24)25-2;1-14-3-2-4-15(11-14)12-16-9-10-21-19(13-16)22-18-7-5-17(6-8-18)20(23)24;1-10-3-2-4-11(7-10)8-12-5-6-15-13(14)9-12;1-11-8(10)6-2-4-7(9)5-3-6;;;;/h2-10,13,15,26H,11-12,14H2,1H3,(H,23,25)(H,24,27);3-12,14H,13H2,1-2H3,(H,22,23);2-11,13H,12H2,1H3,(H,21,22)(H,23,24);2-7,9H,8H2,1H3;2-5H,9H2,1H3;4*1H4
InChIKeyUVMCKXMWCJWPGN-UHFFFAOYSA-N
XLogP19.61
TPSA252.90 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.26
LogP ≤ 519.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[6-(4,4-Difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
CID 161302887
3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid hemifumarate
CID 131731755
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
CID 157072364
CID 157204656
CID 157204656
acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
CID 157210072
5-(aminomethyl)-N-(2-methoxyethyl)-6-methylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-N-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157370142
6-[Ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate;methyl 6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylate;5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4-tetramethyl-6-nitro-2,3-dihydronaphthalene
CID 157439651
[2-(5-Amino-1-methyl-6-oxo-3-pyridinyl)-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;2-chloro-5-(ethoxymethyl)pyridine;6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 157518334
CID 157581115
CID 157581115
2-Aminoethanol;4,6-dichloropyrimidine;ethyl 4-aminobenzoate;ethyl 4-[(6-chloropyrimidin-4-yl)amino]benzoate;ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 157667086
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
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride
CID 157799302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid (CID 165079213) is 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid is C.C.C.C.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2cc(Cc3cccc(C)c3)ccn2)cc1.Cc1cccc(Cc2ccnc(Cl)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)NCCO)cc3)c2)c1.Cc1cccc(Cc2ccnc(Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid?
The InChIKey is UVMCKXMWCJWPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C21H20N2O2.C20H18N2O2.C13H12ClN.C8H9NO2.4CH4/c1-16-3-2-4-17(13-16)14-18-9-10-23-21(15-18)25-20-7-5-19(6-8-20)22(27)24-11-12-26;1-15-4-3-5-16(12-15)13-17-10-11-22-20(14-17)23-19-8-6-18(7-9-19)21(24)25-2;1-14-3-2-4-15(11-14)12-16-9-10-21-19(13-16)22-18-7-5-17(6-8-18)20(23)24;1-10-3-2-4-11(7-10)8-12-5-6-15-13(14)9-12;1-11-8(10)6-2-4-7(9)5-3-6;;;;/h2-10,13,15,26H,11-12,14H2,1H3,(H,23,25)(H,24,27);3-12,14H,13H2,1-2H3,(H,22,23);2-11,13H,12H2,1H3,(H,21,22)(H,23,24);2-7,9H,8H2,1H3;2-5H,9H2,1H3;4*1H4.
What are the key properties of 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid?
2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid has a molecular weight of 1445.26 g/mol, XLogP of 19.61, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methylphenyl)methyl]pyridine;N-(2-hydroxyethyl)-4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzamide;methane;methyl 4-aminobenzoate;methyl 4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoate;4-[[4-[(3-methylphenyl)methyl]-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 165079213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).