(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide

C21H21N3O3 — CID 136790489

IUPAC(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
SMILESCOc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H21N3O3/c1-14(23-18-9-5-6-10-20(18)27-2)21(26)24-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13-/t14-/m0/s1
InChIKeyVFEPOHLYXBIHAQ-CRRPLPBISA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide

(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide (PubChem CID 136790489) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
PubChem CID136790489
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
SMILESCOc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H21N3O3/c1-14(23-18-9-5-6-10-20(18)27-2)21(26)24-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13-/t14-/m0/s1
InChIKeyVFEPOHLYXBIHAQ-CRRPLPBISA-N
XLogP3.50
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.50
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-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 135683629
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136851955
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 136720648
(2S)-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 39819226
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135957588
2-(2-methoxyanilino)-N-[(2-methoxyphenyl)methylideneamino]propanamide
CID 5212708
(2S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 136851890
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 136750606
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 177089381
2-(2-methoxyanilino)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 5003080
(2S)-N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 165344462

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide (CID 136790489) is (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide is COc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide?
The InChIKey is VFEPOHLYXBIHAQ-CRRPLPBISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(23-18-9-5-6-10-20(18)27-2)21(26)24-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide?
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide has a molecular weight of 363.42 g/mol, XLogP of 3.50, 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-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide is sourced from PubChem (CID 136790489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).