3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one

C15H27N2O+ — CID 54088072

IUPAC3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one
SMILESCC(=CC(=O)[N+]1(C)CCCC1)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-13(16-14-8-4-3-5-9-14)12-15(18)17(2)10-6-7-11-17/h12,14H,3-11H2,1-2H3/p+1
InChIKeyLCTNEMVOUXMCPV-UHFFFAOYSA-O
MW251.39 g/mol
LogP2.58
Rot. Bonds3

About 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one

3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one (PubChem CID 54088072) has the molecular formula C15H27N2O+ and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one
PubChem CID54088072
Molecular FormulaC15H27N2O+
Molecular Weight251.39 g/mol
Exact Mass251.21
IUPAC Name3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one
SMILESCC(=CC(=O)[N+]1(C)CCCC1)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-13(16-14-8-4-3-5-9-14)12-15(18)17(2)10-6-7-11-17/h12,14H,3-11H2,1-2H3/p+1
InChIKeyLCTNEMVOUXMCPV-UHFFFAOYSA-O
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(cyclohexylamino)but-2-enoate
CID 15555337
N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 19422696
(E)-N-cyclohexyl-3-methyl-4-oxopent-2-enamide
CID 10878394
N-cyclohexyl-2-oxopropanamide
CID 12861109
(E)-N-cyclohexyl-2-methylbut-2-enamide
CID 14316395
N-cyclohexylcarbamoyl chloride
CID 22252134
(Z)-N,N'-dicyclohexylbut-2-enediamide
CID 139188308
N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide
CID 45051482
N-cyclododecyl-2-methylprop-2-enamide
CID 66733963
4-(cyclohexylamino)-3-methylpent-3-en-2-one
CID 74047718
(E)-N-cyclopentyl-2-methylbut-2-enamide
CID 89351716

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one?
The IUPAC name of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one (CID 54088072) is 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one?
The canonical SMILES for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one is CC(=CC(=O)[N+]1(C)CCCC1)NC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one?
The InChIKey is LCTNEMVOUXMCPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N2O/c1-13(16-14-8-4-3-5-9-14)12-15(18)17(2)10-6-7-11-17/h12,14H,3-11H2,1-2H3/p+1.
What are the key properties of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one?
3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one has a molecular weight of 251.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one is sourced from PubChem (CID 54088072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).