2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C15H27N3O2 — CID 119297856

IUPAC2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CCCNC2)CC1
InChIInChI=1S/C15H27N3O2/c1-12(2)14(19)17-7-4-8-18(10-9-17)15(20)13-5-3-6-16-11-13/h12-13,16H,3-11H2,1-2H3
InChIKeyZTPRSIBTVCITRI-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.70
Rot. Bonds2

About 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119297856) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID119297856
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CCCNC2)CC1
InChIInChI=1S/C15H27N3O2/c1-12(2)14(19)17-7-4-8-18(10-9-17)15(20)13-5-3-6-16-11-13/h12-13,16H,3-11H2,1-2H3
InChIKeyZTPRSIBTVCITRI-UHFFFAOYSA-N
XLogP0.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567
acetaldehyde;methane;[(3S)-piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydroiodide
CID 142545183
2,2-dimethyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 119281331
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297843
2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844103
[(3S)-3-hydroxypiperidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 93086400
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
2-[4-(piperidine-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833931
2-cyclopentyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119282220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 119297856) is 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCN(C(=O)C2CCCNC2)CC1.
What is the InChIKey of 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZTPRSIBTVCITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-12(2)14(19)17-7-4-8-18(10-9-17)15(20)13-5-3-6-16-11-13/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 281.40 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119297856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).