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

C22H23N3O3 — CID 135688422

IUPAC(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
SMILESCC[C@H](Nc1cccc2ccccc12)C(=O)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C22H23N3O3/c1-3-19(24-20-10-6-8-15-7-4-5-9-18(15)20)22(27)25-23-14-16-13-17(28-2)11-12-21(16)26/h4-14,19,24,26H,3H2,1-2H3,(H,25,27)/b23-14+/t19-/m0/s1
InChIKeyJIXICMMYIPGGAI-WQZUMXOESA-N
MW377.44 g/mol
LogP3.89
Rot. Bonds7

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

(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide (PubChem CID 135688422) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
PubChem CID135688422
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
SMILESCC[C@H](Nc1cccc2ccccc12)C(=O)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C22H23N3O3/c1-3-19(24-20-10-6-8-15-7-4-5-9-18(15)20)22(27)25-23-14-16-13-17(28-2)11-12-21(16)26/h4-14,19,24,26H,3H2,1-2H3,(H,25,27)/b23-14+/t19-/m0/s1
InChIKeyJIXICMMYIPGGAI-WQZUMXOESA-N
XLogP3.89
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.89
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)propanamide
CID 177089381
(2S)-N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 165344462
1-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135959919
(2S)-2-(naphthalen-1-ylamino)-N-(pyridin-4-ylmethylideneamino)butanamide
CID 129440355
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
N-(1H-indol-3-ylmethylideneamino)-2-(4-methoxyanilino)butanamide
CID 4167340
(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
CID 136887190
2-(3-fluoroanilino)-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]butanamide
CID 168875853
N-[(Z)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 136664015
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide?
The IUPAC name of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide (CID 135688422) is (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide.
What is the SMILES notation for (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide?
The canonical SMILES for (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide is CC[C@H](Nc1cccc2ccccc12)C(=O)N/N=C/c1cc(OC)ccc1O.
What is the InChIKey of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide?
The InChIKey is JIXICMMYIPGGAI-WQZUMXOESA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-19(24-20-10-6-8-15-7-4-5-9-18(15)20)22(27)25-23-14-16-13-17(28-2)11-12-21(16)26/h4-14,19,24,26H,3H2,1-2H3,(H,25,27)/b23-14+/t19-/m0/s1.
What are the key properties of (2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide?
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide has a molecular weight of 377.44 g/mol, XLogP of 3.89, 7 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)butanamide is sourced from PubChem (CID 135688422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).