1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone

C17H31N3O2 — CID 75462160

IUPAC1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2CCCCN2CC(C)C)CC1
InChIInChI=1S/C17H31N3O2/c1-14(2)13-20-8-5-4-7-16(20)17(22)19-10-6-9-18(11-12-19)15(3)21/h14,16H,4-13H2,1-3H3
InChIKeyODXTWNDIEZBNPD-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.58
Rot. Bonds3

About 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 75462160) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID75462160
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2CCCCN2CC(C)C)CC1
InChIInChI=1S/C17H31N3O2/c1-14(2)13-20-8-5-4-7-16(20)17(22)19-10-6-9-18(11-12-19)15(3)21/h14,16H,4-13H2,1-3H3
InChIKeyODXTWNDIEZBNPD-UHFFFAOYSA-N
XLogP1.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 75462160) is 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)C2CCCCN2CC(C)C)CC1.
What is the InChIKey of 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ODXTWNDIEZBNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-14(2)13-20-8-5-4-7-16(20)17(22)19-10-6-9-18(11-12-19)15(3)21/h14,16H,4-13H2,1-3H3.
What are the key properties of 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 75462160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).