2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride

C22H37ClN2O3 — CID 3042453

IUPAC2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride
SMILESCCCCCOc1cccc(N(CCC)C(=O)OCCN2CCCCC2)c1.Cl
InChIInChI=1S/C22H36N2O3.ClH/c1-3-5-9-17-26-21-12-10-11-20(19-21)24(13-4-2)22(25)27-18-16-23-14-7-6-8-15-23;/h10-12,19H,3-9,13-18H2,1-2H3;1H
InChIKeyQIBVQEIUOODKMZ-UHFFFAOYSA-N
MW413.00 g/mol
LogP5.52
Rot. Bonds11

About 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride

2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride (PubChem CID 3042453) has the molecular formula C22H37ClN2O3 and a molecular weight of 413.00 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride.

Molecular Properties

Compound Name2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride
PubChem CID3042453
Molecular FormulaC22H37ClN2O3
Molecular Weight413.00 g/mol
Exact Mass412.25
IUPAC Name2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride
SMILESCCCCCOc1cccc(N(CCC)C(=O)OCCN2CCCCC2)c1.Cl
InChIInChI=1S/C22H36N2O3.ClH/c1-3-5-9-17-26-21-12-10-11-20(19-21)24(13-4-2)22(25)27-18-16-23-14-7-6-8-15-23;/h10-12,19H,3-9,13-18H2,1-2H3;1H
InChIKeyQIBVQEIUOODKMZ-UHFFFAOYSA-N
XLogP5.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.00
LogP ≤ 55.52
H-Bond Donors ≤ 50
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-ylethyl N-(3-butoxyphenyl)-N-propylcarbamate
CID 3042507
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-propylcarbamate
CID 10094826
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-oxidocarbamate
CID 21153695
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
CID 90023939
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
N-ethyl-N-[3-[3-(3-piperidin-1-ylpropoxy)phenyl]propyl]acetamide
CID 142864877
1-(3-ethoxyphenyl)-1-propylurea
CID 3032093

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride?
The IUPAC name of 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride (CID 3042453) is 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride.
What is the SMILES notation for 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride?
The canonical SMILES for 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride is CCCCCOc1cccc(N(CCC)C(=O)OCCN2CCCCC2)c1.Cl.
What is the InChIKey of 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride?
The InChIKey is QIBVQEIUOODKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3.ClH/c1-3-5-9-17-26-21-12-10-11-20(19-21)24(13-4-2)22(25)27-18-16-23-14-7-6-8-15-23;/h10-12,19H,3-9,13-18H2,1-2H3;1H.
What are the key properties of 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride?
2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride has a molecular weight of 413.00 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride is sourced from PubChem (CID 3042453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).