N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C36H41N3O5 — CID 19382789

IUPACN-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccc(C(C#N)(CCCN(C)CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC
InChIInChI=1S/C36H41N3O5/c1-24(2)36(23-37,27-16-17-30(42-5)31(22-27)43-6)18-11-20-39(4)21-19-38-35(41)29-15-10-14-28-32(40)25(3)33(44-34(28)29)26-12-8-7-9-13-26/h7-10,12-17,22,24H,11,18-21H2,1-6H3,(H,38,41)
InChIKeyXTLGAKYPGMHIQT-UHFFFAOYSA-N
MW595.74 g/mol
LogP6.34
Rot. Bonds13

About N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19382789) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID19382789
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC NameN-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccc(C(C#N)(CCCN(C)CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC
InChIInChI=1S/C36H41N3O5/c1-24(2)36(23-37,27-16-17-30(42-5)31(22-27)43-6)18-11-20-39(4)21-19-38-35(41)29-15-10-14-28-32(40)25(3)33(44-34(28)29)26-12-8-7-9-13-26/h7-10,12-17,22,24H,11,18-21H2,1-6H3,(H,38,41)
InChIKeyXTLGAKYPGMHIQT-UHFFFAOYSA-N
XLogP6.34
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[methyl-[2-[methyl-[(3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]amino]ethyl]amino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 67795799
N-[2-(2-methoxyphenoxy)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 43009458
N-[3-[2-(2-methoxyphenoxy)ethylamino]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972581
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride
CID 158626904
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 146460681
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 19382789) is N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is COc1ccc(C(C#N)(CCCN(C)CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C)C)cc1OC.
What is the InChIKey of N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is XTLGAKYPGMHIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-24(2)36(23-37,27-16-17-30(42-5)31(22-27)43-6)18-11-20-39(4)21-19-38-35(41)29-15-10-14-28-32(40)25(3)33(44-34(28)29)26-12-8-7-9-13-26/h7-10,12-17,22,24H,11,18-21H2,1-6H3,(H,38,41).
What are the key properties of N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19382789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).