[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate

C17H27N2O2+ — CID 54514526

IUPAC[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
SMILESCC[N+]1(CCC(OC(N)=O)c2ccccc2)CCCCC1
InChIInChI=1S/C17H26N2O2/c1-2-19(12-7-4-8-13-19)14-11-16(21-17(18)20)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H-,18,20)/p+1
InChIKeyKMKXHLUJXCDARX-UHFFFAOYSA-O
MW291.41 g/mol
LogP3.23
Rot. Bonds6

About [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate

[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate (PubChem CID 54514526) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate.

Molecular Properties

Compound Name[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
PubChem CID54514526
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
SMILESCC[N+]1(CCC(OC(N)=O)c2ccccc2)CCCCC1
InChIInChI=1S/C17H26N2O2/c1-2-19(12-7-4-8-13-19)14-11-16(21-17(18)20)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H-,18,20)/p+1
InChIKeyKMKXHLUJXCDARX-UHFFFAOYSA-O
XLogP3.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
CID 18700388
1,3-diphenylpropyl carbamate
CID 154100927
(2-amino-1-phenylethyl) carbamate
CID 57066991
(2-bromo-1-phenylethyl) carbamate
CID 175141510
(4-azido-1-phenylbutyl) carbamate
CID 121415286
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
1-phenylbut-3-enyl carbamate
CID 126509930
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007
[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate
CID 24845526
[3-(5-methylimidazol-1-yl)-1-phenylpropyl] carbamate
CID 174613982
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate?
The IUPAC name of [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate (CID 54514526) is [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate.
What is the SMILES notation for [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate?
The canonical SMILES for [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate is CC[N+]1(CCC(OC(N)=O)c2ccccc2)CCCCC1.
What is the InChIKey of [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate?
The InChIKey is KMKXHLUJXCDARX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-2-19(12-7-4-8-13-19)14-11-16(21-17(18)20)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H-,18,20)/p+1.
What are the key properties of [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate?
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate has a molecular weight of 291.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate is sourced from PubChem (CID 54514526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).