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

C22H19ClN4O3 — CID 19158676

IUPACN-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C22H19ClN4O3/c1-13-19-16(26-27-21(28)17-5-2-3-12-24-17)6-4-7-18(19)30-20(13)22(29)25-15-10-8-14(23)9-11-15/h2-3,5,8-12H,4,6-7H2,1H3,(H,25,29)(H,27,28)/b26-16+
InChIKeyRHQGJQMGUUYORN-WGOQTCKBSA-N
MW422.87 g/mol
LogP4.36
Rot. Bonds4

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

N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (PubChem CID 19158676) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
PubChem CID19158676
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC NameN-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C22H19ClN4O3/c1-13-19-16(26-27-21(28)17-5-2-3-12-24-17)6-4-7-18(19)30-20(13)22(29)25-15-10-8-14(23)9-11-15/h2-3,5,8-12H,4,6-7H2,1H3,(H,25,29)(H,27,28)/b26-16+
InChIKeyRHQGJQMGUUYORN-WGOQTCKBSA-N
XLogP4.36
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.36
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)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158628
N-[(E)-[3-methyl-2-[(4-phenoxyphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158594
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158591
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
N-[(E)-[2-[(2-methoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158670
N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158711
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159514
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (CID 19158676) is N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2.
What is the InChIKey of N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The InChIKey is RHQGJQMGUUYORN-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-19-16(26-27-21(28)17-5-2-3-12-24-17)6-4-7-18(19)30-20(13)22(29)25-15-10-8-14(23)9-11-15/h2-3,5,8-12H,4,6-7H2,1H3,(H,25,29)(H,27,28)/b26-16+.
What are the key properties of N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 19158676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).