3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide

C24H22ClN3O2 — CID 126147743

IUPAC3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CCc1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22ClN3O2/c1-17(27-28-23(29)14-13-18-7-3-2-4-8-18)19-9-6-12-22(16-19)26-24(30)20-10-5-11-21(25)15-20/h2-12,15-16H,13-14H2,1H3,(H,26,30)(H,28,29)/b27-17-
InChIKeyIQUYWZMJEJNQRM-PKAZHMFMSA-N
MW419.91 g/mol
LogP5.07
Rot. Bonds7

About 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide

3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide (PubChem CID 126147743) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
PubChem CID126147743
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CCc1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22ClN3O2/c1-17(27-28-23(29)14-13-18-7-3-2-4-8-18)19-9-6-12-22(16-19)26-24(30)20-10-5-11-21(25)15-20/h2-12,15-16H,13-14H2,1H3,(H,26,30)(H,28,29)/b27-17-
InChIKeyIQUYWZMJEJNQRM-PKAZHMFMSA-N
XLogP5.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.07
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

3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 2893050
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
3-chloro-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]benzamide
CID 54780710
N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 124535147
N,N'-bis[1-[3-(furan-2-carbonylamino)phenyl]ethylideneamino]pentanediamide
CID 3545367
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223177
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide (CID 126147743) is 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide is C/C(=N/NC(=O)CCc1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide?
The InChIKey is IQUYWZMJEJNQRM-PKAZHMFMSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-17(27-28-23(29)14-13-18-7-3-2-4-8-18)19-9-6-12-22(16-19)26-24(30)20-10-5-11-21(25)15-20/h2-12,15-16H,13-14H2,1H3,(H,26,30)(H,28,29)/b27-17-.
What are the key properties of 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide?
3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide has a molecular weight of 419.91 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 126147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).