4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide

C20H23N3O3 — CID 7269523

IUPAC4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O3/c1-14(13-19(24)21-15(2)16-7-5-4-6-8-16)22-23-20(25)17-9-11-18(26-3)12-10-17/h4-12,15H,13H2,1-3H3,(H,21,24)(H,23,25)/b22-14-/t15-/m0/s1
InChIKeyXQTMRHCJQYPOST-HSMAQGNYSA-N
MW353.42 g/mol
LogP3.07
Rot. Bonds7

About 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide

4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide (PubChem CID 7269523) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
PubChem CID7269523
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O3/c1-14(13-19(24)21-15(2)16-7-5-4-6-8-16)22-23-20(25)17-9-11-18(26-3)12-10-17/h4-12,15H,13H2,1-3H3,(H,21,24)(H,23,25)/b22-14-/t15-/m0/s1
InChIKeyXQTMRHCJQYPOST-HSMAQGNYSA-N
XLogP3.07
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 46501874
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
(3E)-N-(1-phenylethyl)-3-(propanoylhydrazinylidene)butanamide
CID 11835798
methyl (3Z)-3-[(4-methoxybenzoyl)hydrazinylidene]butanoate
CID 23268418
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 5496134

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide (CID 7269523) is 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide is COc1ccc(C(=O)N/N=C(/C)CC(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide?
The InChIKey is XQTMRHCJQYPOST-HSMAQGNYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14(13-19(24)21-15(2)16-7-5-4-6-8-16)22-23-20(25)17-9-11-18(26-3)12-10-17/h4-12,15H,13H2,1-3H3,(H,21,24)(H,23,25)/b22-14-/t15-/m0/s1.
What are the key properties of 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide?
4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide has a molecular weight of 353.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 7269523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).