4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide

C16H29N3O3 — CID 127754010

IUPAC4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)NC2CCCOCC2)CC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)14(20)18-7-9-19(10-8-18)15(21)17-13-5-4-11-22-12-6-13/h13H,4-12H2,1-3H3,(H,17,21)
InChIKeyUVTCPWHHORLUKJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.46
Rot. Bonds1

About 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide

4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide (PubChem CID 127754010) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide
PubChem CID127754010
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)NC2CCCOCC2)CC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)14(20)18-7-9-19(10-8-18)15(21)17-13-5-4-11-22-12-6-13/h13H,4-12H2,1-3H3,(H,17,21)
InChIKeyUVTCPWHHORLUKJ-UHFFFAOYSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylpropanoyl)-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide
CID 168727019
4-cyclopentyl-N-(oxan-4-yl)piperazine-1-carboxamide
CID 121184730
N-cyclopropyl-1,4-oxazepane-4-carboxamide
CID 115597922
4-ethyl-N-(oxan-4-yl)piperidine-1-carboxamide
CID 128942089
3-[1-(oxan-4-ylcarbamoyl)piperidin-4-yl]propanoic acid
CID 62216069
1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485
N-[3-(morpholine-4-carbonylamino)cyclohexyl]morpholine-4-carboxamide
CID 171722453
1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
CID 54583927
N-cyclohexyl-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]piperidine-1-carboxamide
CID 97070572
4-[cyclohexyl(methyl)sulfamoyl]-N-(oxan-4-yl)piperazine-1-carboxamide
CID 128943193
N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 78924950
3-N-cyclohexyl-1-N-(oxan-4-yl)piperidine-1,3-dicarboxamide
CID 71936022

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide (CID 127754010) is 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide is CC(C)(C)C(=O)N1CCN(C(=O)NC2CCCOCC2)CC1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide?
The InChIKey is UVTCPWHHORLUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)14(20)18-7-9-19(10-8-18)15(21)17-13-5-4-11-22-12-6-13/h13H,4-12H2,1-3H3,(H,17,21).
What are the key properties of 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide?
4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-N-(oxepan-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 127754010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).