4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide

C25H22ClN3O2 — CID 3652247

IUPAC4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O2/c1-16(28-29-25(31)23-15-22(23)17-6-3-2-4-7-17)19-8-5-9-21(14-19)27-24(30)18-10-12-20(26)13-11-18/h2-14,22-23H,15H2,1H3,(H,27,30)(H,29,31)
InChIKeyLHGRKJUVHSAVKI-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.24
Rot. Bonds6

About 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide

4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide (PubChem CID 3652247) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide
PubChem CID3652247
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O2/c1-16(28-29-25(31)23-15-22(23)17-6-3-2-4-7-17)19-8-5-9-21(14-19)27-24(30)18-10-12-20(26)13-11-18/h2-14,22-23H,15H2,1H3,(H,27,30)(H,29,31)
InChIKeyLHGRKJUVHSAVKI-UHFFFAOYSA-N
XLogP5.24
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
N-[1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3580339
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6002056
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N'-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]oxamide
CID 4185581

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide (CID 3652247) is 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide is CC(=NNC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide?
The InChIKey is LHGRKJUVHSAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-16(28-29-25(31)23-15-22(23)17-6-3-2-4-7-17)19-8-5-9-21(14-19)27-24(30)18-10-12-20(26)13-11-18/h2-14,22-23H,15H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide?
4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide has a molecular weight of 431.92 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 3652247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).