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

C18H21N3O3 — CID 136851962

IUPAC(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cccc(/C=N\NC(=O)[C@H](C)Nc2cccc(C)c2)c1O
InChIInChI=1S/C18H21N3O3/c1-12-6-4-8-15(10-12)20-13(2)18(23)21-19-11-14-7-5-9-16(24-3)17(14)22/h4-11,13,20,22H,1-3H3,(H,21,23)/b19-11-/t13-/m0/s1
InChIKeyMVPADFHHBQURSH-JFENUBAZSA-N
MW327.38 g/mol
LogP2.66
Rot. Bonds6

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

(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide (PubChem CID 136851962) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
PubChem CID136851962
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cccc(/C=N\NC(=O)[C@H](C)Nc2cccc(C)c2)c1O
InChIInChI=1S/C18H21N3O3/c1-12-6-4-8-15(10-12)20-13(2)18(23)21-19-11-14-7-5-9-16(24-3)17(14)22/h4-11,13,20,22H,1-3H3,(H,21,23)/b19-11-/t13-/m0/s1
InChIKeyMVPADFHHBQURSH-JFENUBAZSA-N
XLogP2.66
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135688928
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 75539036
2-(3-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 75539050
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
(2S)-2-(3-chloroanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 40571584
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide (CID 136851962) is (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide is COc1cccc(/C=N\NC(=O)[C@H](C)Nc2cccc(C)c2)c1O.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The InChIKey is MVPADFHHBQURSH-JFENUBAZSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-6-4-8-15(10-12)20-13(2)18(23)21-19-11-14-7-5-9-16(24-3)17(14)22/h4-11,13,20,22H,1-3H3,(H,21,23)/b19-11-/t13-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide has a molecular weight of 327.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide is sourced from PubChem (CID 136851962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).