acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one

C16H25N3O3 — CID 163340713

IUPACacetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one
SMILESCC(=O)O.O=C1NCCCCC1n1ccnc1C1CCCC1
InChIInChI=1S/C14H21N3O.C2H4O2/c18-14-12(7-3-4-8-16-14)17-10-9-15-13(17)11-5-1-2-6-11;1-2(3)4/h9-12H,1-8H2,(H,16,18);1H3,(H,3,4)
InChIKeyCMOYUCKUZHFBIW-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.47
Rot. Bonds2

About acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one

acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one (PubChem CID 163340713) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one.

Molecular Properties

Compound Nameacetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one
PubChem CID163340713
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameacetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one
SMILESCC(=O)O.O=C1NCCCCC1n1ccnc1C1CCCC1
InChIInChI=1S/C14H21N3O.C2H4O2/c18-14-12(7-3-4-8-16-14)17-10-9-15-13(17)11-5-1-2-6-11;1-2(3)4/h9-12H,1-8H2,(H,16,18);1H3,(H,3,4)
InChIKeyCMOYUCKUZHFBIW-UHFFFAOYSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyrazolo[1,5-a]pyridin-7-ylimidazol-1-yl)azepan-2-one
CID 155502833
2-cyclopentyl-1-methylimidazole
CID 83382106
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 97147991
N-[1-[1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 128970282
acetic acid;3-aminopiperidin-2-one
CID 139269691
2-(2-cyclopropylimidazol-1-yl)acetic acid
CID 82560357
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
3-[2-(6-methyl-3-pyridinyl)imidazol-1-yl]pyrrolidin-2-one
CID 155914038
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
3-(3-amino-1,2,4-triazol-1-yl)piperidin-2-one
CID 165473824
ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate
CID 107345051

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one?
The IUPAC name of acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one (CID 163340713) is acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one.
What is the SMILES notation for acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one?
The canonical SMILES for acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one is CC(=O)O.O=C1NCCCCC1n1ccnc1C1CCCC1.
What is the InChIKey of acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one?
The InChIKey is CMOYUCKUZHFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.C2H4O2/c18-14-12(7-3-4-8-16-14)17-10-9-15-13(17)11-5-1-2-6-11;1-2(3)4/h9-12H,1-8H2,(H,16,18);1H3,(H,3,4).
What are the key properties of acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one?
acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one has a molecular weight of 307.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(2-cyclopentylimidazol-1-yl)azepan-2-one is sourced from PubChem (CID 163340713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).