(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C31H29N3O3 — CID 19160722

IUPAC(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C31H29N3O3/c1-21-28-26(32-33-30(35)25-18-16-24(17-19-25)23-12-7-4-8-13-23)14-9-15-27(28)37-29(21)31(36)34(2)20-22-10-5-3-6-11-22/h3-8,10-13,16-19H,9,14-15,20H2,1-2H3,(H,33,35)/b32-26+
InChIKeyDCQIGZKFEJKKGS-HMZBKAONSA-N
MW491.59 g/mol
LogP6.00
Rot. Bonds6

About (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160722) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160722
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C31H29N3O3/c1-21-28-26(32-33-30(35)25-18-16-24(17-19-25)23-12-7-4-8-13-23)14-9-15-27(28)37-29(21)31(36)34(2)20-22-10-5-3-6-11-22/h3-8,10-13,16-19H,9,14-15,20H2,1-2H3,(H,33,35)/b32-26+
InChIKeyDCQIGZKFEJKKGS-HMZBKAONSA-N
XLogP6.00
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
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

(4E)-N-benzyl-4-[(2-bromobenzoyl)hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157028
(4E)-N,N-dibenzyl-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156285
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
(4E)-N-benzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160386
(4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160637
(4E)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160594
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160675
(4E)-N-(2,5-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160674
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160733

Frequently Asked Questions

What is the IUPAC name of (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160722) is (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)Cc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2.
What is the InChIKey of (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is DCQIGZKFEJKKGS-HMZBKAONSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-21-28-26(32-33-30(35)25-18-16-24(17-19-25)23-12-7-4-8-13-23)14-9-15-27(28)37-29(21)31(36)34(2)20-22-10-5-3-6-11-22/h3-8,10-13,16-19H,9,14-15,20H2,1-2H3,(H,33,35)/b32-26+.
What are the key properties of (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).