3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide

C21H25N3O4 — CID 46501874

IUPAC3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-14(10-20(25)22-15(2)16-8-6-5-7-9-16)23-24-21(26)17-11-18(27-3)13-19(12-17)28-4/h5-9,11-13,15H,10H2,1-4H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyVZXPNURTIRJXKF-OEAKJJBVSA-N
MW383.45 g/mol
LogP3.08
Rot. Bonds8

About 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide

3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide (PubChem CID 46501874) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
PubChem CID46501874
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-14(10-20(25)22-15(2)16-8-6-5-7-9-16)23-24-21(26)17-11-18(27-3)13-19(12-17)28-4/h5-9,11-13,15H,10H2,1-4H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyVZXPNURTIRJXKF-OEAKJJBVSA-N
XLogP3.08
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
CID 7269523
(3E)-N-(1-phenylethyl)-3-(propanoylhydrazinylidene)butanamide
CID 11835798
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884502
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164
3,5-dimethoxy-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18568059
N-[(Z)-[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6379341
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
N-(3-methoxyphenyl)-N'-(1-phenylethyl)propanediamide
CID 108945966
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide (CID 46501874) is 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide is COc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is VZXPNURTIRJXKF-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(10-20(25)22-15(2)16-8-6-5-7-9-16)23-24-21(26)17-11-18(27-3)13-19(12-17)28-4/h5-9,11-13,15H,10H2,1-4H3,(H,22,25)(H,24,26)/b23-14+.
What are the key properties of 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide?
3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 383.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 46501874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).