2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride

C20H33ClN2O3 — CID 138400224

IUPAC2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
SMILESCCCCCOc1ccccc1NC(=O)OCCN1CCCCCC1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-2-3-10-16-24-19-12-7-6-11-18(19)21-20(23)25-17-15-22-13-8-4-5-9-14-22;/h6-7,11-12H,2-5,8-10,13-17H2,1H3,(H,21,23);1H
InChIKeyGBEWKIKGPSNCFQ-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.10
Rot. Bonds9

About 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride

2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride (PubChem CID 138400224) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
PubChem CID138400224
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
SMILESCCCCCOc1ccccc1NC(=O)OCCN1CCCCCC1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-2-3-10-16-24-19-12-7-6-11-18(19)21-20(23)25-17-15-22-13-8-4-5-9-14-22;/h6-7,11-12H,2-5,8-10,13-17H2,1H3,(H,21,23);1H
InChIKeyGBEWKIKGPSNCFQ-UHFFFAOYSA-N
XLogP5.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride?
The IUPAC name of 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride (CID 138400224) is 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride is CCCCCOc1ccccc1NC(=O)OCCN1CCCCCC1.Cl.
What is the InChIKey of 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride?
The InChIKey is GBEWKIKGPSNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-2-3-10-16-24-19-12-7-6-11-18(19)21-20(23)25-17-15-22-13-8-4-5-9-14-22;/h6-7,11-12H,2-5,8-10,13-17H2,1H3,(H,21,23);1H.
What are the key properties of 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride?
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 138400224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).