2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C16H17ClN2O3 — CID 773692

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC
InChIInChI=1S/C16H17ClN2O3/c1-21-13-6-5-11(10-14(13)22-2)7-9-19-16(20)12-4-3-8-18-15(12)17/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyKJTAWOGYJIBEML-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.72
Rot. Bonds6

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 773692) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID773692
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC
InChIInChI=1S/C16H17ClN2O3/c1-21-13-6-5-11(10-14(13)22-2)7-9-19-16(20)12-4-3-8-18-15(12)17/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyKJTAWOGYJIBEML-UHFFFAOYSA-N
XLogP2.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 773692) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is KJTAWOGYJIBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-21-13-6-5-11(10-14(13)22-2)7-9-19-16(20)12-4-3-8-18-15(12)17/h3-6,8,10H,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 773692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).