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

C23H20ClN3O3 — CID 5007184

IUPAC4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)COc1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3O3/c1-16(26-27-22(28)15-30-21-8-3-2-4-9-21)18-6-5-7-20(14-18)25-23(29)17-10-12-19(24)13-11-17/h2-14H,15H2,1H3,(H,25,29)(H,27,28)
InChIKeyXANMFDFDKQBEGG-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.51
Rot. Bonds7

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

4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide (PubChem CID 5007184) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
PubChem CID5007184
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)COc1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3O3/c1-16(26-27-22(28)15-30-21-8-3-2-4-9-21)18-6-5-7-20(14-18)25-23(29)17-10-12-19(24)13-11-17/h2-14H,15H2,1H3,(H,25,29)(H,27,28)
InChIKeyXANMFDFDKQBEGG-UHFFFAOYSA-N
XLogP4.51
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.51
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

4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
2-fluoro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6015269
2,4-dichloro-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 3688063
2-chloro-N-[4-[(E)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23094897
2-(4-chlorophenoxy)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6062096
2-(4-chlorophenyl)-N-[4-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]acetamide
CID 4151091
2-(3-chlorophenoxy)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6920998
2-(3-chlorophenoxy)-N-[1-(4-chlorophenyl)ethylideneamino]acetamide
CID 683722
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
2-phenoxy-N-(1-phenylethylideneamino)acetamide
CID 3448907
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[4-[N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 1376060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide (CID 5007184) is 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide is CC(=NNC(=O)COc1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide?
The InChIKey is XANMFDFDKQBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-16(26-27-22(28)15-30-21-8-3-2-4-9-21)18-6-5-7-20(14-18)25-23(29)17-10-12-19(24)13-11-17/h2-14H,15H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide?
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide has a molecular weight of 421.88 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 5007184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).