1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea

C17H31N3O2 — CID 71678006

IUPAC1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
SMILESCCC(C)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-3-13(2)16(21)20-11-9-15(10-12-20)19-17(22)18-14-7-5-4-6-8-14/h13-15H,3-12H2,1-2H3,(H2,18,19,22)
InChIKeyKOQQKBMWPPGUQF-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.66
Rot. Bonds4

About 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea

1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea (PubChem CID 71678006) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
PubChem CID71678006
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
SMILESCCC(C)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-3-13(2)16(21)20-11-9-15(10-12-20)19-17(22)18-14-7-5-4-6-8-14/h13-15H,3-12H2,1-2H3,(H2,18,19,22)
InChIKeyKOQQKBMWPPGUQF-UHFFFAOYSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea (CID 71678006) is 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea is CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The InChIKey is KOQQKBMWPPGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-13(2)16(21)20-11-9-15(10-12-20)19-17(22)18-14-7-5-4-6-8-14/h13-15H,3-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea has a molecular weight of 309.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 71678006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).