2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide

C20H22ClN3O2 — CID 123997933

IUPAC2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESNC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C20H22ClN3O2/c21-13-14-5-4-6-15(11-14)20(26)23-18-8-7-16(12-17(18)19(22)25)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H2,22,25)(H,23,26)
InChIKeyHBOCDNDFFTWAIR-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.77
Rot. Bonds5

About 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide

2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 123997933) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID123997933
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESNC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C20H22ClN3O2/c21-13-14-5-4-6-15(11-14)20(26)23-18-8-7-16(12-17(18)19(22)25)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H2,22,25)(H,23,26)
InChIKeyHBOCDNDFFTWAIR-UHFFFAOYSA-N
XLogP3.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyanobenzoyl)amino]-5-piperidin-1-ylbenzamide
CID 167822035
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-piperidin-1-ylbenzamide
CID 17417314
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 66639324
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid
CID 23107838
2-[[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]amino]-5-piperidin-1-ylbenzamide
CID 18272466
(2R)-2-amino-3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 172933736
N-(2-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 103478723
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 86709224
3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 82179569
N-(2-piperidin-1-ylphenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560100

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The IUPAC name of 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 123997933) is 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide is NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(CCl)c1.
What is the InChIKey of 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is HBOCDNDFFTWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-13-14-5-4-6-15(11-14)20(26)23-18-8-7-16(12-17(18)19(22)25)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H2,22,25)(H,23,26).
What are the key properties of 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 371.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 123997933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).