[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate

C20H25N2O2+ — CID 18700388

IUPAC[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
SMILESNC(=O)OC(CC[N+]1(c2ccccc2)CCCC1)c1ccccc1
InChIInChI=1S/C20H24N2O2/c21-20(23)24-19(17-9-3-1-4-10-17)13-16-22(14-7-8-15-22)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H-,21,23)/p+1
InChIKeyPRSRZRKZAGFMHV-UHFFFAOYSA-O
MW325.43 g/mol
LogP4.01
Rot. Bonds6

About [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate

[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate (PubChem CID 18700388) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate.

Molecular Properties

Compound Name[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
PubChem CID18700388
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
SMILESNC(=O)OC(CC[N+]1(c2ccccc2)CCCC1)c1ccccc1
InChIInChI=1S/C20H24N2O2/c21-20(23)24-19(17-9-3-1-4-10-17)13-16-22(14-7-8-15-22)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H-,21,23)/p+1
InChIKeyPRSRZRKZAGFMHV-UHFFFAOYSA-O
XLogP4.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.01
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

[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526
(2-amino-1-phenylethyl) carbamate
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1,3-diphenylpropyl carbamate
CID 154100927
(2-bromo-1-phenylethyl) carbamate
CID 175141510
(4-azido-1-phenylbutyl) carbamate
CID 121415286
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
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1-phenylbut-3-enyl carbamate
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1-phenyl-1-[4-[4-(1-phenylazepan-1-ium-1-yl)butoxy]butyl]azepan-1-ium
CID 102189069
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
[2-(3-chlorophenyl)-1-phenylethyl] carbamate
CID 156884464
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate?
The IUPAC name of [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate (CID 18700388) is [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate.
What is the SMILES notation for [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate?
The canonical SMILES for [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate is NC(=O)OC(CC[N+]1(c2ccccc2)CCCC1)c1ccccc1.
What is the InChIKey of [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate?
The InChIKey is PRSRZRKZAGFMHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O2/c21-20(23)24-19(17-9-3-1-4-10-17)13-16-22(14-7-8-15-22)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H-,21,23)/p+1.
What are the key properties of [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate?
[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate has a molecular weight of 325.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate is sourced from PubChem (CID 18700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).