(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H24ClN5O3 — CID 19156742

IUPAC(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCn2ccnc2)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2
InChIInChI=1S/C23H24ClN5O3/c1-15-20-18(27-28-22(30)16-6-2-3-7-17(16)24)8-4-9-19(20)32-21(15)23(31)26-10-5-12-29-13-11-25-14-29/h2-3,6-7,11,13-14H,4-5,8-10,12H2,1H3,(H,26,31)(H,28,30)/b27-18+
InChIKeyIEODTSJHKXPGER-OVVQPSECSA-N
MW453.93 g/mol
LogP3.73
Rot. Bonds7

About (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156742) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156742
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCn2ccnc2)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2
InChIInChI=1S/C23H24ClN5O3/c1-15-20-18(27-28-22(30)16-6-2-3-7-17(16)24)8-4-9-19(20)32-21(15)23(31)26-10-5-12-29-13-11-25-14-29/h2-3,6-7,11,13-14H,4-5,8-10,12H2,1H3,(H,26,31)(H,28,30)/b27-18+
InChIKeyIEODTSJHKXPGER-OVVQPSECSA-N
XLogP3.73
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156900
ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156809
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
(4E)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160594
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156975
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
(4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157822
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156742) is (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCCn2ccnc2)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2.
What is the InChIKey of (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is IEODTSJHKXPGER-OVVQPSECSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-15-20-18(27-28-22(30)16-6-2-3-7-17(16)24)8-4-9-19(20)32-21(15)23(31)26-10-5-12-29-13-11-25-14-29/h2-3,6-7,11,13-14H,4-5,8-10,12H2,1H3,(H,26,31)(H,28,30)/b27-18+.
What are the key properties of (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(3-imidazol-1-ylpropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).