N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide

C24H24N4O3 — CID 19155458

IUPACN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNc4ccccc4)c(C)c32)c1
InChIInChI=1S/C24H24N4O3/c1-15-8-6-9-17(14-15)23(29)27-26-19-12-7-13-20-21(19)16(2)22(31-20)24(30)28-25-18-10-4-3-5-11-18/h3-6,8-11,14,25H,7,12-13H2,1-2H3,(H,27,29)(H,28,30)/b26-19+
InChIKeyBIWYSDOTWTYYRA-LGUFXXKBSA-N
MW416.48 g/mol
LogP4.12
Rot. Bonds5

About N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide

N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide (PubChem CID 19155458) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
PubChem CID19155458
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNc4ccccc4)c(C)c32)c1
InChIInChI=1S/C24H24N4O3/c1-15-8-6-9-17(14-15)23(29)27-26-19-12-7-13-20-21(19)16(2)22(31-20)24(30)28-25-18-10-4-3-5-11-18/h3-6,8-11,14,25H,7,12-13H2,1-2H3,(H,27,29)(H,28,30)/b26-19+
InChIKeyBIWYSDOTWTYYRA-LGUFXXKBSA-N
XLogP4.12
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
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

(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155441
3-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155498
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4E)-3-methyl-N-(3-methylphenyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161861
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160853
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide?
The IUPAC name of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide (CID 19155458) is N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide.
What is the SMILES notation for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide?
The canonical SMILES for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide is Cc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNc4ccccc4)c(C)c32)c1.
What is the InChIKey of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide?
The InChIKey is BIWYSDOTWTYYRA-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15-8-6-9-17(14-15)23(29)27-26-19-12-7-13-20-21(19)16(2)22(31-20)24(30)28-25-18-10-4-3-5-11-18/h3-6,8-11,14,25H,7,12-13H2,1-2H3,(H,27,29)(H,28,30)/b26-19+.
What are the key properties of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide?
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide has a molecular weight of 416.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide is sourced from PubChem (CID 19155458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).