1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride

C21H35ClN2O3 — CID 10250309

IUPAC1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(C)CN1CCCCC1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-3-4-5-11-16-25-20-13-8-7-12-19(20)22-21(24)26-18(2)17-23-14-9-6-10-15-23;/h7-8,12-13,18H,3-6,9-11,14-17H2,1-2H3,(H,22,24);1H
InChIKeyIRLMPXCYQNAWHJ-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.49
Rot. Bonds10

About 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride

1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride (PubChem CID 10250309) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
PubChem CID10250309
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCOc1ccccc1NC(=O)OC(C)CN1CCCCC1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-3-4-5-11-16-25-20-13-8-7-12-19(20)22-21(24)26-18(2)17-23-14-9-6-10-15-23;/h7-8,12-13,18H,3-6,9-11,14-17H2,1-2H3,(H,22,24);1H
InChIKeyIRLMPXCYQNAWHJ-UHFFFAOYSA-N
XLogP5.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.49
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

[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[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
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
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-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
(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-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride (CID 10250309) is 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride is CCCCCCOc1ccccc1NC(=O)OC(C)CN1CCCCC1.Cl.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride?
The InChIKey is IRLMPXCYQNAWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/c1-3-4-5-11-16-25-20-13-8-7-12-19(20)22-21(24)26-18(2)17-23-14-9-6-10-15-23;/h7-8,12-13,18H,3-6,9-11,14-17H2,1-2H3,(H,22,24);1H.
What are the key properties of 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride?
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 10250309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).