(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C16H31N3O — CID 62783543

IUPAC(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)C2CCCC(N)C2C)CC1
InChIInChI=1S/C16H31N3O/c1-4-12(2)18-8-10-19(11-9-18)16(20)14-6-5-7-15(17)13(14)3/h12-15H,4-11,17H2,1-3H3
InChIKeySZUCHRMWBJZQCG-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.69
Rot. Bonds3

About (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62783543) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62783543
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)C2CCCC(N)C2C)CC1
InChIInChI=1S/C16H31N3O/c1-4-12(2)18-8-10-19(11-9-18)16(20)14-6-5-7-15(17)13(14)3/h12-15H,4-11,17H2,1-3H3
InChIKeySZUCHRMWBJZQCG-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62783543) is (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)C2CCCC(N)C2C)CC1.
What is the InChIKey of (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SZUCHRMWBJZQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-12(2)18-8-10-19(11-9-18)16(20)14-6-5-7-15(17)13(14)3/h12-15H,4-11,17H2,1-3H3.
What are the key properties of (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 281.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62783543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).