[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride

C24H43Cl2N3O3 — CID 13127177

IUPAC[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCOc1cccc(NC(=O)OC(CN(CC)CC)CN2CCCCC2)c1.Cl.Cl
InChIInChI=1S/C24H41N3O3.2ClH/c1-4-7-11-17-29-22-14-12-13-21(18-22)25-24(28)30-23(19-26(5-2)6-3)20-27-15-9-8-10-16-27;;/h12-14,18,23H,4-11,15-17,19-20H2,1-3H3,(H,25,28);2*1H
InChIKeyTWLREVRQMAWORK-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.84
Rot. Bonds13

About [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride

[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride (PubChem CID 13127177) has the molecular formula C24H43Cl2N3O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound Name[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
PubChem CID13127177
Molecular FormulaC24H43Cl2N3O3
Molecular Weight492.53 g/mol
Exact Mass491.27
IUPAC Name[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCOc1cccc(NC(=O)OC(CN(CC)CC)CN2CCCCC2)c1.Cl.Cl
InChIInChI=1S/C24H41N3O3.2ClH/c1-4-7-11-17-29-22-14-12-13-21(18-22)25-24(28)30-23(19-26(5-2)6-3)20-27-15-9-8-10-16-27;;/h12-14,18,23H,4-11,15-17,19-20H2,1-3H3,(H,25,28);2*1H
InChIKeyTWLREVRQMAWORK-UHFFFAOYSA-N
XLogP5.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride 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

1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
CID 3087334
(1-hydroxy-3-piperidin-1-ylpropan-2-yl) N-(3-butoxyphenyl)carbamate
CID 24836354
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
[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
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
CID 101339704
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582

Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride?
The IUPAC name of [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride (CID 13127177) is [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride.
What is the SMILES notation for [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride?
The canonical SMILES for [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride is CCCCCOc1cccc(NC(=O)OC(CN(CC)CC)CN2CCCCC2)c1.Cl.Cl.
What is the InChIKey of [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride?
The InChIKey is TWLREVRQMAWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3.2ClH/c1-4-7-11-17-29-22-14-12-13-21(18-22)25-24(28)30-23(19-26(5-2)6-3)20-27-15-9-8-10-16-27;;/h12-14,18,23H,4-11,15-17,19-20H2,1-3H3,(H,25,28);2*1H.
What are the key properties of [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride?
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride has a molecular weight of 492.53 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 13127177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).