3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide

C23H18ClN3O2 — CID 22291059

IUPAC3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C23H18ClN3O2/c1-15-5-10-20(26-22(28)18-8-6-16(14-25)7-9-18)12-21(15)27-23(29)19-4-2-3-17(11-19)13-24/h2-12H,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyHYRUFBBHHKLDPA-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.11
Rot. Bonds5

About 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide

3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide (PubChem CID 22291059) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
PubChem CID22291059
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C23H18ClN3O2/c1-15-5-10-20(26-22(28)18-8-6-16(14-25)7-9-18)12-21(15)27-23(29)19-4-2-3-17(11-19)13-24/h2-12H,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyHYRUFBBHHKLDPA-UHFFFAOYSA-N
XLogP5.11
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
CID 107788654
N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]-4-[(2-methoxyethylamino)methyl]benzamide
CID 22291082
[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
CID 22291103
3-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475839
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
1-N-(3-cyanophenyl)-3-N-(2,5-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057187
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
3-(chloromethyl)-N-(4-methyl-3-pyridinyl)benzamide
CID 63327302
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide (CID 22291059) is 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide?
The InChIKey is HYRUFBBHHKLDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-15-5-10-20(26-22(28)18-8-6-16(14-25)7-9-18)12-21(15)27-23(29)19-4-2-3-17(11-19)13-24/h2-12H,13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide?
3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide has a molecular weight of 403.87 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 22291059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).