[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone

C18H24N4O — CID 646479

IUPAC[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C18H24N4O/c23-18(14-6-2-1-3-7-14)21-12-10-15(11-13-21)22-17-9-5-4-8-16(17)19-20-22/h4-5,8-9,14-15H,1-3,6-7,10-13H2
InChIKeyUTPRPFUTKPXTDJ-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.18
Rot. Bonds2

About [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone

[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone (PubChem CID 646479) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone
PubChem CID646479
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C18H24N4O/c23-18(14-6-2-1-3-7-14)21-12-10-15(11-13-21)22-17-9-5-4-8-16(17)19-20-22/h4-5,8-9,14-15H,1-3,6-7,10-13H2
InChIKeyUTPRPFUTKPXTDJ-UHFFFAOYSA-N
XLogP3.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone (CID 646479) is [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone?
The InChIKey is UTPRPFUTKPXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18(14-6-2-1-3-7-14)21-12-10-15(11-13-21)22-17-9-5-4-8-16(17)19-20-22/h4-5,8-9,14-15H,1-3,6-7,10-13H2.
What are the key properties of [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone?
[4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone has a molecular weight of 312.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yl)piperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).