(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide

C18H20ClN3O3 — CID 136670500

IUPAC(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)cc(Cl)c1O
InChIInChI=1S/C18H20ClN3O3/c1-11-4-6-14(7-5-11)21-12(2)18(24)22-20-10-13-8-15(19)17(23)16(9-13)25-3/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1
InChIKeyRVRBVEWAGJLSQZ-XGTDKWECSA-N
MW361.83 g/mol
LogP3.31
Rot. Bonds6

About (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide

(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (PubChem CID 136670500) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
PubChem CID136670500
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)cc(Cl)c1O
InChIInChI=1S/C18H20ClN3O3/c1-11-4-6-14(7-5-11)21-12(2)18(24)22-20-10-13-8-15(19)17(23)16(9-13)25-3/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1
InChIKeyRVRBVEWAGJLSQZ-XGTDKWECSA-N
XLogP3.31
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-chloroanilino)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]butanamide
CID 136670444
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5431240
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135782039
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670442
2-(3-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 75539050
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 86771790
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (CID 136670500) is (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide is COc1cc(/C=N\NC(=O)[C@H](C)Nc2ccc(C)cc2)cc(Cl)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The InChIKey is RVRBVEWAGJLSQZ-XGTDKWECSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-4-6-14(7-5-11)21-12(2)18(24)22-20-10-13-8-15(19)17(23)16(9-13)25-3/h4-10,12,21,23H,1-3H3,(H,22,24)/b20-10-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
(2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide has a molecular weight of 361.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide is sourced from PubChem (CID 136670500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).