(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate

C22H36N2O4 — CID 101026136

IUPAC(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OC(COCC)N1CCCC1
InChIInChI=1S/C22H36N2O4/c1-3-5-6-7-12-17-27-20-14-9-8-13-19(20)23-22(25)28-21(18-26-4-2)24-15-10-11-16-24/h8-9,13-14,21H,3-7,10-12,15-18H2,1-2H3,(H,23,25)
InChIKeyYRLZUGSRVKEJTA-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.04
Rot. Bonds13

About (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate

(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate (PubChem CID 101026136) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
PubChem CID101026136
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OC(COCC)N1CCCC1
InChIInChI=1S/C22H36N2O4/c1-3-5-6-7-12-17-27-20-14-9-8-13-19(20)23-22(25)28-21(18-26-4-2)24-15-10-11-16-24/h8-9,13-14,21H,3-7,10-12,15-18H2,1-2H3,(H,23,25)
InChIKeyYRLZUGSRVKEJTA-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

(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162
[2-methoxy-1-(4-methylpiperazin-1-yl)ethyl] N-(2-propoxyphenyl)carbamate
CID 101026122
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate?
The IUPAC name of (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate (CID 101026136) is (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate is CCCCCCCOc1ccccc1NC(=O)OC(COCC)N1CCCC1.
What is the InChIKey of (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate?
The InChIKey is YRLZUGSRVKEJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-3-5-6-7-12-17-27-20-14-9-8-13-19(20)23-22(25)28-21(18-26-4-2)24-15-10-11-16-24/h8-9,13-14,21H,3-7,10-12,15-18H2,1-2H3,(H,23,25).
What are the key properties of (2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate?
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)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-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 101026136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).