[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate

C25H43N3O3 — CID 13127159

IUPAC[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1
InChIInChI=1S/C25H43N3O3/c1-4-7-14-19-30-24-16-11-10-15-23(24)26-25(29)31-22(20-27(5-2)6-3)21-28-17-12-8-9-13-18-28/h10-11,15-16,22H,4-9,12-14,17-21H2,1-3H3,(H,26,29)
InChIKeyJYBYZBFLUAVXKM-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.39
Rot. Bonds13

About [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate

[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate (PubChem CID 13127159) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
PubChem CID13127159
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
SMILESCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1
InChIInChI=1S/C25H43N3O3/c1-4-7-14-19-30-24-16-11-10-15-23(24)26-25(29)31-22(20-27(5-2)6-3)21-28-17-12-8-9-13-18-28/h10-11,15-16,22H,4-9,12-14,17-21H2,1-3H3,(H,26,29)
InChIKeyJYBYZBFLUAVXKM-UHFFFAOYSA-N
XLogP5.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
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
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
CID 10619789
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate?
The IUPAC name of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate (CID 13127159) is [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate.
What is the SMILES notation for [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate?
The canonical SMILES for [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate is CCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate?
The InChIKey is JYBYZBFLUAVXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-4-7-14-19-30-24-16-11-10-15-23(24)26-25(29)31-22(20-27(5-2)6-3)21-28-17-12-8-9-13-18-28/h10-11,15-16,22H,4-9,12-14,17-21H2,1-3H3,(H,26,29).
What are the key properties of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate?
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate has a molecular weight of 433.64 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate is sourced from PubChem (CID 13127159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).