2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide

C25H21Cl2N3O3 — CID 54514892

IUPAC2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C25H21Cl2N3O3/c26-19-11-9-18(10-12-19)23(17-7-8-17)30-33-15-16-5-13-20(14-6-16)28-25(32)29-24(31)21-3-1-2-4-22(21)27/h1-6,9-14,17H,7-8,15H2,(H2,28,29,31,32)
InChIKeyYLSPANCFRQFNMM-UHFFFAOYSA-N
MW482.37 g/mol
LogP6.29
Rot. Bonds7

About 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide

2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide (PubChem CID 54514892) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide
PubChem CID54514892
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C25H21Cl2N3O3/c26-19-11-9-18(10-12-19)23(17-7-8-17)30-33-15-16-5-13-20(14-6-16)28-25(32)29-24(31)21-3-1-2-4-22(21)27/h1-6,9-14,17H,7-8,15H2,(H2,28,29,31,32)
InChIKeyYLSPANCFRQFNMM-UHFFFAOYSA-N
XLogP6.29
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 56.29
H-Bond Donors ≤ 52
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

N-[[4-[[(Z)-1-(4-chlorophenyl)propylideneamino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 88671840
N-[[4-[[(Z)-[1-(4-chlorophenyl)-2-methylpropylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 88676124
2-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524381
2-chloro-N-[[4-[(4-methylphenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524462
2-chloro-N-[[4-[(1-phenylprop-1-enylamino)oxymethyl]phenyl]carbamoyl]benzamide
CID 56616220
2-chloro-N-(4-chlorophenyl)benzamide;4-chloro-N-(4-chlorophenyl)benzamide
CID 159735192
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
2-chloro-N'-[4-[(4-chlorophenoxy)methyl]benzoyl]benzohydrazide
CID 24637056
N'-(2-chlorobenzoyl)-N-(4-chlorophenyl)oxamide
CID 2726843
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide
CID 20524501
2-chloro-N-[[3-chloro-4-(phenoxymethyl)phenyl]carbamoyl]benzamide
CID 70576608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide (CID 54514892) is 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide?
The InChIKey is YLSPANCFRQFNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c26-19-11-9-18(10-12-19)23(17-7-8-17)30-33-15-16-5-13-20(14-6-16)28-25(32)29-24(31)21-3-1-2-4-22(21)27/h1-6,9-14,17H,7-8,15H2,(H2,28,29,31,32).
What are the key properties of 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide?
2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide has a molecular weight of 482.37 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 54514892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).