1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride

C26H45Cl2N3O3 — CID 3087312

IUPAC1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1.Cl.Cl
InChIInChI=1S/C26H43N3O3.2ClH/c1-2-3-4-13-20-31-25-15-8-7-14-24(25)27-26(30)32-23(21-28-16-9-5-10-17-28)22-29-18-11-6-12-19-29;;/h7-8,14-15,23H,2-6,9-13,16-22H2,1H3,(H,27,30);2*1H
InChIKeyVXXCMANOWYYYCV-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.38
Rot. Bonds12

About 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride

1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride (PubChem CID 3087312) has the molecular formula C26H45Cl2N3O3 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound Name1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
PubChem CID3087312
Molecular FormulaC26H45Cl2N3O3
Molecular Weight518.57 g/mol
Exact Mass517.28
IUPAC Name1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1.Cl.Cl
InChIInChI=1S/C26H43N3O3.2ClH/c1-2-3-4-13-20-31-25-15-8-7-14-24(25)27-26(30)32-23(21-28-16-9-5-10-17-28)22-29-18-11-6-12-19-29;;/h7-8,14-15,23H,2-6,9-13,16-22H2,1H3,(H,27,30);2*1H
InChIKeyVXXCMANOWYYYCV-UHFFFAOYSA-N
XLogP6.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.38
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-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
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-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
[(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
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995

Frequently Asked Questions

What is the IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride (CID 3087312) is 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride.
What is the SMILES notation for 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The canonical SMILES for 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride is CCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1.Cl.Cl.
What is the InChIKey of 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride?
The InChIKey is VXXCMANOWYYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3.2ClH/c1-2-3-4-13-20-31-25-15-8-7-14-24(25)27-26(30)32-23(21-28-16-9-5-10-17-28)22-29-18-11-6-12-19-29;;/h7-8,14-15,23H,2-6,9-13,16-22H2,1H3,(H,27,30);2*1H.
What are the key properties of 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride?
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride has a molecular weight of 518.57 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 3087312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).