(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C16H29N3O — CID 107180891

IUPAC(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CC(N2CCNCC2)C1
InChIInChI=1S/C16H29N3O/c1-16(2)6-4-3-5-14(16)15(20)19-11-13(12-19)18-9-7-17-8-10-18/h13-14,17H,3-12H2,1-2H3
InChIKeyRQMBOKRTODQBCQ-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.32
Rot. Bonds2

About (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 107180891) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID107180891
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CC(N2CCNCC2)C1
InChIInChI=1S/C16H29N3O/c1-16(2)6-4-3-5-14(16)15(20)19-11-13(12-19)18-9-7-17-8-10-18/h13-14,17H,3-12H2,1-2H3
InChIKeyRQMBOKRTODQBCQ-UHFFFAOYSA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 107180891) is (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is CC1(C)CCCCC1C(=O)N1CC(N2CCNCC2)C1.
What is the InChIKey of (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is RQMBOKRTODQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-16(2)6-4-3-5-14(16)15(20)19-11-13(12-19)18-9-7-17-8-10-18/h13-14,17H,3-12H2,1-2H3.
What are the key properties of (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 279.43 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 107180891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).