2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

C20H16ClN3O3 — CID 46496259

IUPAC2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1
InChIInChI=1S/C20H16ClN3O3/c1-13-6-11-16(27-13)12-22-24-19(25)14-7-9-15(10-8-14)23-20(26)17-4-2-3-5-18(17)21/h2-12H,1H3,(H,23,26)(H,24,25)/b22-12+
InChIKeyZZQOIUMPKVXLJQ-WSDLNYQXSA-N
MW381.82 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496259) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496259
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1
InChIInChI=1S/C20H16ClN3O3/c1-13-6-11-16(27-13)12-22-24-19(25)14-7-9-15(10-8-14)23-20(26)17-4-2-3-5-18(17)21/h2-12H,1H3,(H,23,26)(H,24,25)/b22-12+
InChIKeyZZQOIUMPKVXLJQ-WSDLNYQXSA-N
XLogP4.26
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.26
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-(3-chloro-2-methylphenyl)-4-[2-(2-furylmethylene)hydrazino]-4-oxobutanamide
CID 6876572
2-Chloro-N-(3-{N'-[(E)-(furan-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496207
2-Methyl-N-(3-{N'-[(E)-(5-methylfuran-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496243
Benzoic acid, p-(p-chlorobenzamido)-, 2-furfurylidenehydrazide
CID 9570945
4-((5-(2-Chlorophenyl)furan-2-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 6519767
2-Chloro-benzoic acid 4-[(4-amino-benzoyl)-hydrazonomethyl]-phenyl ester
CID 6153160
4-Chloro-benzoic acid 2-[(4-acetylamino-benzoyl)-hydrazonomethyl]-phenyl ester
CID 6871629
2,4-Dichloro-benzoic acid 2-{[4-(2,2-dimethyl-propionylamino)-benzoyl]-hydrazonomethyl}-phenyl ester
CID 6871635
4-chloro-N-(2-{[(2E)-2-(2-furylmethylene)hydrazino]carbonyl}phenyl)benzamide
CID 9668563
N-[4-({2-[2-(benzyloxy)benzylidene]hydrazino}carbonyl)phenyl]acetamide
CID 9675037
N-(3-{[2-(2-furylmethylene)hydrazino]carbonyl}phenyl)-2-phenylacetamide
CID 9710934
2-Chloro-N-(3-{N'-[(E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (CID 46496259) is 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1.
What is the InChIKey of 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is ZZQOIUMPKVXLJQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13-6-11-16(27-13)12-22-24-19(25)14-7-9-15(10-8-14)23-20(26)17-4-2-3-5-18(17)21/h2-12H,1H3,(H,23,26)(H,24,25)/b22-12+.
What are the key properties of 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 381.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).