N,N-dibenzyl-2-chloropyridine-3-carboxamide

C20H17ClN2O — CID 4186152

IUPACN,N-dibenzyl-2-chloropyridine-3-carboxamide
SMILESO=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H17ClN2O/c21-19-18(12-7-13-22-19)20(24)23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyJXARSXXVYNGRNX-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.58
Rot. Bonds5

About N,N-dibenzyl-2-chloropyridine-3-carboxamide

N,N-dibenzyl-2-chloropyridine-3-carboxamide (PubChem CID 4186152) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is N,N-dibenzyl-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-chloropyridine-3-carboxamide
PubChem CID4186152
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC NameN,N-dibenzyl-2-chloropyridine-3-carboxamide
SMILESO=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H17ClN2O/c21-19-18(12-7-13-22-19)20(24)23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyJXARSXXVYNGRNX-UHFFFAOYSA-N
XLogP4.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-chloropyridine-3-carboxamide?
The IUPAC name of N,N-dibenzyl-2-chloropyridine-3-carboxamide (CID 4186152) is N,N-dibenzyl-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N,N-dibenzyl-2-chloropyridine-3-carboxamide?
The canonical SMILES for N,N-dibenzyl-2-chloropyridine-3-carboxamide is O=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-chloropyridine-3-carboxamide?
The InChIKey is JXARSXXVYNGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O/c21-19-18(12-7-13-22-19)20(24)23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of N,N-dibenzyl-2-chloropyridine-3-carboxamide?
N,N-dibenzyl-2-chloropyridine-3-carboxamide has a molecular weight of 336.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 4186152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).