2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate

C23H39N2O3+ — CID 3054187

IUPAC2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCC)CCCCC1
InChIInChI=1S/C23H38N2O3/c1-3-5-12-19-27-22-14-9-8-13-21(22)24-23(26)28-20-18-25(15-6-4-2)16-10-7-11-17-25/h8-9,13-14H,3-7,10-12,15-20H2,1-2H3/p+1
InChIKeyTYYSEZVFPHOTDP-UHFFFAOYSA-O
MW391.58 g/mol
LogP5.60
Rot. Bonds12

About 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate

2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate (PubChem CID 3054187) has the molecular formula C23H39N2O3+ and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate.

Molecular Properties

Compound Name2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
PubChem CID3054187
Molecular FormulaC23H39N2O3+
Molecular Weight391.58 g/mol
Exact Mass391.30
IUPAC Name2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCC)CCCCC1
InChIInChI=1S/C23H38N2O3/c1-3-5-12-19-27-22-14-9-8-13-21(22)24-23(26)28-20-18-25(15-6-4-2)16-10-7-11-17-25/h8-9,13-14H,3-7,10-12,15-20H2,1-2H3/p+1
InChIKeyTYYSEZVFPHOTDP-UHFFFAOYSA-O
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152843
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152851
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
[3-(butylamino)-2-hydroxypropyl] N-(2-pentoxyphenyl)carbamate
CID 10428105
N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide
CID 138401658

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate?
The IUPAC name of 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate (CID 3054187) is 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate.
What is the SMILES notation for 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate?
The canonical SMILES for 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate is CCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCC)CCCCC1.
What is the InChIKey of 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate?
The InChIKey is TYYSEZVFPHOTDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H38N2O3/c1-3-5-12-19-27-22-14-9-8-13-21(22)24-23(26)28-20-18-25(15-6-4-2)16-10-7-11-17-25/h8-9,13-14H,3-7,10-12,15-20H2,1-2H3/p+1.
What are the key properties of 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate?
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate has a molecular weight of 391.58 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate is sourced from PubChem (CID 3054187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).