2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide

C17H20ClN3O — CID 70449034

IUPAC2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide
SMILESCCc1ccccc1N(Cc1cnccn1)C(=O)C(Cl)CC
InChIInChI=1S/C17H20ClN3O/c1-3-13-7-5-6-8-16(13)21(17(22)15(18)4-2)12-14-11-19-9-10-20-14/h5-11,15H,3-4,12H2,1-2H3
InChIKeyYQEQNVONJKYBRH-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.59
Rot. Bonds6

About 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide

2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide (PubChem CID 70449034) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide
PubChem CID70449034
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide
SMILESCCc1ccccc1N(Cc1cnccn1)C(=O)C(Cl)CC
InChIInChI=1S/C17H20ClN3O/c1-3-13-7-5-6-8-16(13)21(17(22)15(18)4-2)12-14-11-19-9-10-20-14/h5-11,15H,3-4,12H2,1-2H3
InChIKeyYQEQNVONJKYBRH-UHFFFAOYSA-N
XLogP3.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide?
The IUPAC name of 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide (CID 70449034) is 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide.
What is the SMILES notation for 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide?
The canonical SMILES for 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide is CCc1ccccc1N(Cc1cnccn1)C(=O)C(Cl)CC.
What is the InChIKey of 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide?
The InChIKey is YQEQNVONJKYBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-3-13-7-5-6-8-16(13)21(17(22)15(18)4-2)12-14-11-19-9-10-20-14/h5-11,15H,3-4,12H2,1-2H3.
What are the key properties of 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide?
2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide has a molecular weight of 317.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide is sourced from PubChem (CID 70449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).