[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride

C24H39ClN2O3 — CID 24836161

IUPAC[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
SMILESCCCCOc1ccccc1NC(=O)OC1CCCCCC1CN1CCCCC1.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-2-3-18-28-23-15-9-8-13-21(23)25-24(27)29-22-14-7-4-6-12-20(22)19-26-16-10-5-11-17-26;/h8-9,13,15,20,22H,2-7,10-12,14,16-19H2,1H3,(H,25,27);1H
InChIKeyWTYDICABGJYSEV-UHFFFAOYSA-N
MW439.04 g/mol
LogP6.27
Rot. Bonds8

About [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride

[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride (PubChem CID 24836161) has the molecular formula C24H39ClN2O3 and a molecular weight of 439.04 g/mol. Its IUPAC name is [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
PubChem CID24836161
Molecular FormulaC24H39ClN2O3
Molecular Weight439.04 g/mol
Exact Mass438.26
IUPAC Name[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
SMILESCCCCOc1ccccc1NC(=O)OC1CCCCCC1CN1CCCCC1.Cl
InChIInChI=1S/C24H38N2O3.ClH/c1-2-3-18-28-23-15-9-8-13-21(23)25-24(27)29-22-14-7-4-6-12-20(22)19-26-16-10-5-11-17-26;/h8-9,13,15,20,22H,2-7,10-12,14,16-19H2,1H3,(H,25,27);1H
InChIKeyWTYDICABGJYSEV-UHFFFAOYSA-N
XLogP6.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 56.27
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

[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-ethoxyphenyl)carbamate;hydrochloride
CID 24836212
[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
CID 53493555
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
CID 53493700
[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
CID 23277001
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
CID 3073712
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
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995

Frequently Asked Questions

What is the IUPAC name of [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride?
The IUPAC name of [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride (CID 24836161) is [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride is CCCCOc1ccccc1NC(=O)OC1CCCCCC1CN1CCCCC1.Cl.
What is the InChIKey of [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride?
The InChIKey is WTYDICABGJYSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3.ClH/c1-2-3-18-28-23-15-9-8-13-21(23)25-24(27)29-22-14-7-4-6-12-20(22)19-26-16-10-5-11-17-26;/h8-9,13,15,20,22H,2-7,10-12,14,16-19H2,1H3,(H,25,27);1H.
What are the key properties of [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride?
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride has a molecular weight of 439.04 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 24836161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).