[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride

C26H47Cl2N3O3 — CID 13127162

IUPAC[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1.Cl.Cl
InChIInChI=1S/C26H45N3O3.2ClH/c1-4-7-8-15-20-31-25-17-12-11-16-24(25)27-26(30)32-23(21-28(5-2)6-3)22-29-18-13-9-10-14-19-29;;/h11-12,16-17,23H,4-10,13-15,18-22H2,1-3H3,(H,27,30);2*1H
InChIKeyHHSYUGNEKXHDLB-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.62
Rot. Bonds14

About [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride

[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride (PubChem CID 13127162) has the molecular formula C26H47Cl2N3O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound Name[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
PubChem CID13127162
Molecular FormulaC26H47Cl2N3O3
Molecular Weight520.59 g/mol
Exact Mass519.30
IUPAC Name[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1.Cl.Cl
InChIInChI=1S/C26H45N3O3.2ClH/c1-4-7-8-15-20-31-25-17-12-11-16-24(25)27-26(30)32-23(21-28(5-2)6-3)22-29-18-13-9-10-14-19-29;;/h11-12,16-17,23H,4-10,13-15,18-22H2,1-3H3,(H,27,30);2*1H
InChIKeyHHSYUGNEKXHDLB-UHFFFAOYSA-N
XLogP6.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.62
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

[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
[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
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
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The IUPAC name of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride (CID 13127162) is [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride.
What is the SMILES notation for [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The canonical SMILES for [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride is CCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCCCC1.Cl.Cl.
What is the InChIKey of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The InChIKey is HHSYUGNEKXHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O3.2ClH/c1-4-7-8-15-20-31-25-17-12-11-16-24(25)27-26(30)32-23(21-28(5-2)6-3)22-29-18-13-9-10-14-19-29;;/h11-12,16-17,23H,4-10,13-15,18-22H2,1-3H3,(H,27,30);2*1H.
What are the key properties of [1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride?
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride has a molecular weight of 520.59 g/mol, XLogP of 6.62, 14 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-hexoxyphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 13127162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).