4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide

C19H29N3O2 — CID 119392750

IUPAC4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C19H29N3O2/c1-15-4-5-16(2)17(14-15)18(23)6-7-19(24)21-8-3-11-22-12-9-20-10-13-22/h4-5,14,20H,3,6-13H2,1-2H3,(H,21,24)
InChIKeyBDXKNFFALOVGOJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.68
Rot. Bonds8

About 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide

4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide (PubChem CID 119392750) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
PubChem CID119392750
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C19H29N3O2/c1-15-4-5-16(2)17(14-15)18(23)6-7-19(24)21-8-3-11-22-12-9-20-10-13-22/h4-5,14,20H,3,6-13H2,1-2H3,(H,21,24)
InChIKeyBDXKNFFALOVGOJ-UHFFFAOYSA-N
XLogP1.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391223
4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
CID 46448458
4-oxo-4-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394229
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390590
2-(2,5-dimethylphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 62537843
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
3-(3,5-dimethylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393354
2-(2-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 43443368
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51221928

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide (CID 119392750) is 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide is Cc1ccc(C)c(C(=O)CCC(=O)NCCCN2CCNCC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide?
The InChIKey is BDXKNFFALOVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-4-5-16(2)17(14-15)18(23)6-7-19(24)21-8-3-11-22-12-9-20-10-13-22/h4-5,14,20H,3,6-13H2,1-2H3,(H,21,24).
What are the key properties of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide?
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide has a molecular weight of 331.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide is sourced from PubChem (CID 119392750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).