(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide

C21H21N3O3 — CID 135688928

IUPAC(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
SMILESCOc1cccc(/C=N/NC(=O)[C@H](C)Nc2ccc3ccccc3c2)c1O
InChIInChI=1S/C21H21N3O3/c1-14(23-18-11-10-15-6-3-4-7-16(15)12-18)21(26)24-22-13-17-8-5-9-19(27-2)20(17)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13+/t14-/m0/s1
InChIKeyFSVAFLXQOBQMOR-KOUDTOEKSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide

(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide (PubChem CID 135688928) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
PubChem CID135688928
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
SMILESCOc1cccc(/C=N/NC(=O)[C@H](C)Nc2ccc3ccccc3c2)c1O
InChIInChI=1S/C21H21N3O3/c1-14(23-18-11-10-15-6-3-4-7-16(15)12-18)21(26)24-22-13-17-8-5-9-19(27-2)20(17)25/h3-14,23,25H,1-2H3,(H,24,26)/b22-13+/t14-/m0/s1
InChIKeyFSVAFLXQOBQMOR-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

(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 3564415
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135679097
(2S)-N-[(2-chlorophenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 1278023
(2S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390583
(2S)-2-(3-chloroanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 40571584
N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3922997

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The IUPAC name of (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide (CID 135688928) is (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide is COc1cccc(/C=N/NC(=O)[C@H](C)Nc2ccc3ccccc3c2)c1O.
What is the InChIKey of (2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The InChIKey is FSVAFLXQOBQMOR-KOUDTOEKSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(23-18-11-10-15-6-3-4-7-16(15)12-18)21(26)24-22-13-17-8-5-9-19(27-2)20(17)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-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-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-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide is sourced from PubChem (CID 135688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).