N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C24H24N4O3 — CID 19158451

IUPACN-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C24H24N4O3/c1-3-16-9-11-18(12-10-16)26-24(30)22-15(2)21-19(7-4-8-20(21)31-22)27-28-23(29)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-19+
InChIKeySTHGYRMWLRABKP-ZXVVBBHZSA-N
MW416.48 g/mol
LogP4.27
Rot. Bonds5

About N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19158451) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
PubChem CID19158451
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C24H24N4O3/c1-3-16-9-11-18(12-10-16)26-24(30)22-15(2)21-19(7-4-8-20(21)31-22)27-28-23(29)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-19+
InChIKeySTHGYRMWLRABKP-ZXVVBBHZSA-N
XLogP4.27
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.27
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

N-[(E)-[3-methyl-2-[(4-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158507
N-[(E)-[2-[(4-fluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158511
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
N-[(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158566
N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158442
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158556
N-[(E)-[2-[(5-chloro-2-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158462
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158526
5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160840
N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158414
5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160831

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19158451) is N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is CCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1.
What is the InChIKey of N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is STHGYRMWLRABKP-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-16-9-11-18(12-10-16)26-24(30)22-15(2)21-19(7-4-8-20(21)31-22)27-28-23(29)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-19+.
What are the key properties of N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19158451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).