(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate

C23H38N2O4 — CID 3072629

IUPAC(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)OC(COCCC)CN2CCCC2)c1
InChIInChI=1S/C23H38N2O4/c1-3-5-6-9-16-28-21-12-10-11-20(17-21)24-23(26)29-22(19-27-15-4-2)18-25-13-7-8-14-25/h10-12,17,22H,3-9,13-16,18-19H2,1-2H3,(H,24,26)
InChIKeyAHIGPKPQIDNBPB-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.09
Rot. Bonds14

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

(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate (PubChem CID 3072629) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
PubChem CID3072629
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
SMILESCCCCCCOc1cccc(NC(=O)OC(COCCC)CN2CCCC2)c1
InChIInChI=1S/C23H38N2O4/c1-3-5-6-9-16-28-21-12-10-11-20(17-21)24-23(26)29-22(19-27-15-4-2)18-25-13-7-8-14-25/h10-12,17,22H,3-9,13-16,18-19H2,1-2H3,(H,24,26)
InChIKeyAHIGPKPQIDNBPB-UHFFFAOYSA-N
XLogP5.09
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.09
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

1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
CID 3087334
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162
(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
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063

Frequently Asked Questions

What is the IUPAC name of (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate?
The IUPAC name of (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate (CID 3072629) is (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate.
What is the SMILES notation for (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate?
The canonical SMILES for (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate is CCCCCCOc1cccc(NC(=O)OC(COCCC)CN2CCCC2)c1.
What is the InChIKey of (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate?
The InChIKey is AHIGPKPQIDNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-3-5-6-9-16-28-21-12-10-11-20(17-21)24-23(26)29-22(19-27-15-4-2)18-25-13-7-8-14-25/h10-12,17,22H,3-9,13-16,18-19H2,1-2H3,(H,24,26).
What are the key properties of (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate?
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate has a molecular weight of 406.57 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate is sourced from PubChem (CID 3072629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).