(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide

C21H24ClN3O3 — CID 9460940

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
SMILESCOc1cc(C)c(CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C21H24ClN3O3/c1-13-8-19(27-4)20(28-5)9-16(13)12-25(3)14(2)21(26)24-17-7-6-15(11-23)18(22)10-17/h6-10,14H,12H2,1-5H3,(H,24,26)/t14-/m0/s1
InChIKeyPZKVDQFKYQOUOO-AWEZNQCLSA-N
MW401.89 g/mol
LogP4.00
Rot. Bonds7

About (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide

(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide (PubChem CID 9460940) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
PubChem CID9460940
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
SMILESCOc1cc(C)c(CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C21H24ClN3O3/c1-13-8-19(27-4)20(28-5)9-16(13)12-25(3)14(2)21(26)24-17-7-6-15(11-23)18(22)10-17/h6-10,14H,12H2,1-5H3,(H,24,26)/t14-/m0/s1
InChIKeyPZKVDQFKYQOUOO-AWEZNQCLSA-N
XLogP4.00
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 8550993
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9460877
N-(3-chloro-4-cyanophenyl)-2-[2-(2-chlorophenoxy)ethyl-methylamino]propanamide
CID 24507757
(2S)-N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27205425
N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
(2R)-N-cyclopropyl-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 8680316
(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
CID 95344481
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyanophenyl)propanamide
CID 17391982
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
(2S)-N-(3-acetylphenyl)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanamide
CID 8805401
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide (CID 9460940) is (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide is COc1cc(C)c(CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide?
The InChIKey is PZKVDQFKYQOUOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13-8-19(27-4)20(28-5)9-16(13)12-25(3)14(2)21(26)24-17-7-6-15(11-23)18(22)10-17/h6-10,14H,12H2,1-5H3,(H,24,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide has a molecular weight of 401.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 9460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).