(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide

C21H21N3O3 — CID 177089381

IUPAC(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)[C@H](C)Nc2cccc3ccccc23)c1
InChIInChI=1S/C21H21N3O3/c1-14(23-19-9-5-7-15-6-3-4-8-18(15)19)21(26)24-22-13-16-12-17(27-2)10-11-20(16)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13+/t14-/m0/s1
InChIKeyBGMWFAQTARYLPW-KOUDTOEKSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide

(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide (PubChem CID 177089381) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
PubChem CID177089381
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)[C@H](C)Nc2cccc3ccccc23)c1
InChIInChI=1S/C21H21N3O3/c1-14(23-19-9-5-7-15-6-3-4-8-18(15)19)21(26)24-22-13-16-12-17(27-2)10-11-20(16)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13+/t14-/m0/s1
InChIKeyBGMWFAQTARYLPW-KOUDTOEKSA-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

(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
CID 135688422
(2S)-N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 165344462
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 136720648
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
1-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135959919
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 135683629
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 136790489
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720604
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720633
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-yloxypropanamide
CID 5335057

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The IUPAC name of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide (CID 177089381) is (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide is COc1ccc(O)c(/C=N/NC(=O)[C@H](C)Nc2cccc3ccccc23)c1.
What is the InChIKey of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The InChIKey is BGMWFAQTARYLPW-KOUDTOEKSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(23-19-9-5-7-15-6-3-4-8-18(15)19)21(26)24-22-13-16-12-17(27-2)10-11-20(16)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13+/t14-/m0/s1.
What are the key properties of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)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-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide is sourced from PubChem (CID 177089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).