4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide

C19H29N3O3 — CID 56896027

IUPAC4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCCCN2CCNC(=O)C2)cc1
InChIInChI=1S/C19H29N3O3/c1-19(2,25)9-8-15-4-6-16(7-5-15)18(24)21-10-3-12-22-13-11-20-17(23)14-22/h4-7,25H,3,8-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyDTWWXZGIJLDMGH-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.94
Rot. Bonds8

About 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide

4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide (PubChem CID 56896027) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
PubChem CID56896027
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCCCN2CCNC(=O)C2)cc1
InChIInChI=1S/C19H29N3O3/c1-19(2,25)9-8-15-4-6-16(7-5-15)18(24)21-10-3-12-22-13-11-20-17(23)14-22/h4-7,25H,3,8-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyDTWWXZGIJLDMGH-UHFFFAOYSA-N
XLogP0.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
CID 74245117
5-chloro-N-[3-(3-oxopiperazin-1-yl)propyl]furan-2-carboxamide
CID 118790185
3-hydroxy-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 118770928
4-(3-hydroxy-3-methylbutyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 56909604
N-[3-(3-oxopiperazin-1-yl)propyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 74232639
4-(methoxymethyl)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119393714
4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 56910378
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119390904
4-(5,5-dimethylhexyl)piperazin-2-one
CID 21304858
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119390903
2-oxo-N-[2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydro-1H-quinoline-6-carboxamide
CID 138042901
6-(1H-indazol-5-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 172658261

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide (CID 56896027) is 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide is CC(C)(O)CCc1ccc(C(=O)NCCCN2CCNC(=O)C2)cc1.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide?
The InChIKey is DTWWXZGIJLDMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,25)9-8-15-4-6-16(7-5-15)18(24)21-10-3-12-22-13-11-20-17(23)14-22/h4-7,25H,3,8-14H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide?
4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide has a molecular weight of 347.46 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 56896027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).