N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide

C20H23N3O4 — CID 3130009

IUPACN-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H23N3O4/c1-14(11-19(24)21-13-15-7-5-4-6-8-15)22-23-20(25)16-9-10-17(26-2)18(12-16)27-3/h4-10,12H,11,13H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyYWZBHIRZRLTHHN-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.52
Rot. Bonds8

About N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide

N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (PubChem CID 3130009) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
PubChem CID3130009
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H23N3O4/c1-14(11-19(24)21-13-15-7-5-4-6-8-15)22-23-20(25)16-9-10-17(26-2)18(12-16)27-3/h4-10,12H,11,13H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyYWZBHIRZRLTHHN-UHFFFAOYSA-N
XLogP2.52
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.52
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

3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
3,4-dimethoxy-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6311607
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105446
N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3407014
3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
3,4-dimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 5146609

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (CID 3130009) is N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NN=C(C)CC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The InChIKey is YWZBHIRZRLTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14(11-19(24)21-13-15-7-5-4-6-8-15)22-23-20(25)16-9-10-17(26-2)18(12-16)27-3/h4-10,12H,11,13H2,1-3H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide has a molecular weight of 369.42 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3130009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).