N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide

C17H25ClN2O — CID 43696349

IUPACN-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide
SMILESCCCCN1CCC(NC(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-2-3-10-20-11-8-16(9-12-20)19-17(21)15-6-4-14(13-18)5-7-15/h4-7,16H,2-3,8-13H2,1H3,(H,19,21)
InChIKeyDUUNZTMGNUNCNJ-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.42
Rot. Bonds6

About N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide

N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide (PubChem CID 43696349) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide
PubChem CID43696349
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide
SMILESCCCCN1CCC(NC(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-2-3-10-20-11-8-16(9-12-20)19-17(21)15-6-4-14(13-18)5-7-15/h4-7,16H,2-3,8-13H2,1H3,(H,19,21)
InChIKeyDUUNZTMGNUNCNJ-UHFFFAOYSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide?
The IUPAC name of N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide (CID 43696349) is N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide.
What is the SMILES notation for N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide?
The canonical SMILES for N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide is CCCCN1CCC(NC(=O)c2ccc(CCl)cc2)CC1.
What is the InChIKey of N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide?
The InChIKey is DUUNZTMGNUNCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-2-3-10-20-11-8-16(9-12-20)19-17(21)15-6-4-14(13-18)5-7-15/h4-7,16H,2-3,8-13H2,1H3,(H,19,21).
What are the key properties of N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide?
N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide has a molecular weight of 308.85 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide is sourced from PubChem (CID 43696349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).