3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide

C18H27ClN2O — CID 20556409

IUPAC3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide
SMILESCN(C)C1CCCCCC1N(C(=O)CCCl)c1ccccc1
InChIInChI=1S/C18H27ClN2O/c1-20(2)16-11-7-4-8-12-17(16)21(18(22)13-14-19)15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3
InChIKeyRBCPSMJFZGEFIZ-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.91
Rot. Bonds5

About 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide

3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide (PubChem CID 20556409) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide
PubChem CID20556409
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide
SMILESCN(C)C1CCCCCC1N(C(=O)CCCl)c1ccccc1
InChIInChI=1S/C18H27ClN2O/c1-20(2)16-11-7-4-8-12-17(16)21(18(22)13-14-19)15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3
InChIKeyRBCPSMJFZGEFIZ-UHFFFAOYSA-N
XLogP3.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide 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 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide (CID 20556409) is 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide is CN(C)C1CCCCCC1N(C(=O)CCCl)c1ccccc1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide?
The InChIKey is RBCPSMJFZGEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-20(2)16-11-7-4-8-12-17(16)21(18(22)13-14-19)15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide?
3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide has a molecular weight of 322.88 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide is sourced from PubChem (CID 20556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).