1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone

C19H27N3O2 — CID 119418627

IUPAC1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCNCC2)C1
InChIInChI=1S/C19H27N3O2/c23-18(14-16-6-2-1-3-7-16)22-11-4-8-17(15-22)19(24)21-12-5-9-20-10-13-21/h1-3,6-7,17,20H,4-5,8-15H2
InChIKeyJSNAXRFFBZJUIG-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.29
Rot. Bonds3

About 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone

1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 119418627) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
PubChem CID119418627
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCNCC2)C1
InChIInChI=1S/C19H27N3O2/c23-18(14-16-6-2-1-3-7-16)22-11-4-8-17(15-22)19(24)21-12-5-9-20-10-13-21/h1-3,6-7,17,20H,4-5,8-15H2
InChIKeyJSNAXRFFBZJUIG-UHFFFAOYSA-N
XLogP1.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119417899
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
1-[3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 46546638
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119520839
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
1-(2-phenylacetyl)-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119454204
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]piperidin-4-one
CID 127769925

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone (CID 119418627) is 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCNCC2)C1.
What is the InChIKey of 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is JSNAXRFFBZJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(14-16-6-2-1-3-7-16)22-11-4-8-17(15-22)19(24)21-12-5-9-20-10-13-21/h1-3,6-7,17,20H,4-5,8-15H2.
What are the key properties of 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 329.44 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119418627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).