(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate

C22H36N2O4 — CID 101026162

IUPAC(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)OC(COCCC)N2CCCC2)c1
InChIInChI=1S/C22H36N2O4/c1-3-5-6-9-16-27-20-12-10-11-19(17-20)23-22(25)28-21(18-26-15-4-2)24-13-7-8-14-24/h10-12,17,21H,3-9,13-16,18H2,1-2H3,(H,23,25)
InChIKeyIXIGNJOVBORRKK-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.04
Rot. Bonds13

About (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate

(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate (PubChem CID 101026162) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
PubChem CID101026162
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)OC(COCCC)N2CCCC2)c1
InChIInChI=1S/C22H36N2O4/c1-3-5-6-9-16-27-20-12-10-11-19(17-20)23-22(25)28-21(18-26-15-4-2)24-13-7-8-14-24/h10-12,17,21H,3-9,13-16,18H2,1-2H3,(H,23,25)
InChIKeyIXIGNJOVBORRKK-UHFFFAOYSA-N
XLogP5.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
CID 3087334
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
(1-hydroxy-3-piperidin-1-ylpropan-2-yl) N-(3-butoxyphenyl)carbamate
CID 24836354
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
CID 101339704
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
N-(3-hexoxyphenyl)-2-phenoxypropanamide
CID 17094791
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
(3-hexoxyphenyl)urea
CID 102387253
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360

Frequently Asked Questions

What is the IUPAC name of (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate?
The IUPAC name of (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate (CID 101026162) is (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate.
What is the SMILES notation for (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate?
The canonical SMILES for (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate is CCCCCCOc1cccc(NC(=O)OC(COCCC)N2CCCC2)c1.
What is the InChIKey of (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate?
The InChIKey is IXIGNJOVBORRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-3-5-6-9-16-27-20-12-10-11-19(17-20)23-22(25)28-21(18-26-15-4-2)24-13-7-8-14-24/h10-12,17,21H,3-9,13-16,18H2,1-2H3,(H,23,25).
What are the key properties of (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate?
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate has a molecular weight of 392.54 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate is sourced from PubChem (CID 101026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).