2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide

C21H23Cl3N2O — CID 59347870

IUPAC2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide
SMILESCN(C)C1(C(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c2ccccc2)CCCC1
InChIInChI=1S/C21H23Cl3N2O/c1-26(2)21(12-6-7-13-21)19(14-8-4-3-5-9-14)25-20(27)17-15(22)10-11-16(23)18(17)24/h3-5,8-11,19H,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyMNKFWCCJNFOTJE-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.99
Rot. Bonds5

About 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide

2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide (PubChem CID 59347870) has the molecular formula C21H23Cl3N2O and a molecular weight of 425.79 g/mol. Its IUPAC name is 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide
PubChem CID59347870
Molecular FormulaC21H23Cl3N2O
Molecular Weight425.79 g/mol
Exact Mass424.09
IUPAC Name2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide
SMILESCN(C)C1(C(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c2ccccc2)CCCC1
InChIInChI=1S/C21H23Cl3N2O/c1-26(2)21(12-6-7-13-21)19(14-8-4-3-5-9-14)25-20(27)17-15(22)10-11-16(23)18(17)24/h3-5,8-11,19H,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyMNKFWCCJNFOTJE-UHFFFAOYSA-N
XLogP5.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]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 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide?
The IUPAC name of 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide (CID 59347870) is 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide.
What is the SMILES notation for 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide?
The canonical SMILES for 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide is CN(C)C1(C(NC(=O)c2c(Cl)ccc(Cl)c2Cl)c2ccccc2)CCCC1.
What is the InChIKey of 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide?
The InChIKey is MNKFWCCJNFOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O/c1-26(2)21(12-6-7-13-21)19(14-8-4-3-5-9-14)25-20(27)17-15(22)10-11-16(23)18(17)24/h3-5,8-11,19H,6-7,12-13H2,1-2H3,(H,25,27).
What are the key properties of 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide?
2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide has a molecular weight of 425.79 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide is sourced from PubChem (CID 59347870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).