1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one

C17H32N2O — CID 60946958

IUPAC1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C17H32N2O/c1-14(2)18-12-6-11-17(20)19-13-7-10-16(19)15-8-4-3-5-9-15/h14-16,18H,3-13H2,1-2H3
InChIKeyRMUCHWWSZZZZSL-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.34
Rot. Bonds6

About 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one

1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 60946958) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID60946958
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C17H32N2O/c1-14(2)18-12-6-11-17(20)19-13-7-10-16(19)15-8-4-3-5-9-15/h14-16,18H,3-13H2,1-2H3
InChIKeyRMUCHWWSZZZZSL-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one (CID 60946958) is 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is RMUCHWWSZZZZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2)18-12-6-11-17(20)19-13-7-10-16(19)15-8-4-3-5-9-15/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one?
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 280.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 60946958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).