N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide

C16H17ClN2O — CID 23530657

IUPACN-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C16H17ClN2O/c1-10-4-6-13(7-5-10)16(20)18-9-14-11(2)8-12(3)19-15(14)17/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeySXYLVCYPQWEZFL-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.59
Rot. Bonds3

About N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide

N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide (PubChem CID 23530657) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide
PubChem CID23530657
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC NameN-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C16H17ClN2O/c1-10-4-6-13(7-5-10)16(20)18-9-14-11(2)8-12(3)19-15(14)17/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeySXYLVCYPQWEZFL-UHFFFAOYSA-N
XLogP3.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide 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-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide?
The IUPAC name of N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide (CID 23530657) is N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2c(C)cc(C)nc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide?
The InChIKey is SXYLVCYPQWEZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-4-6-13(7-5-10)16(20)18-9-14-11(2)8-12(3)19-15(14)17/h4-8H,9H2,1-3H3,(H,18,20).
What are the key properties of N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide?
N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide has a molecular weight of 288.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,6-dimethyl-3-pyridinyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 23530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).