[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride

C21H35ClN2O3 — CID 3088524

IUPAC[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc(C(C)(C)C)c(OCCCN2CCCCC2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-21(2,3)18-11-10-17(26-20(24)22(4)5)16-19(18)25-15-9-14-23-12-7-6-8-13-23;/h10-11,16H,6-9,12-15H2,1-5H3;1H
InChIKeyJRCMNNRDILQEEV-UHFFFAOYSA-N
MW398.98 g/mol
LogP4.72
Rot. Bonds6

About [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride

[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 3088524) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID3088524
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc(C(C)(C)C)c(OCCCN2CCCCC2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-21(2,3)18-11-10-17(26-20(24)22(4)5)16-19(18)25-15-9-14-23-12-7-6-8-13-23;/h10-11,16H,6-9,12-15H2,1-5H3;1H
InChIKeyJRCMNNRDILQEEV-UHFFFAOYSA-N
XLogP4.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 54.72
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

[4-tert-butyl-3-[3-(diethylamino)propoxy]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 3088526
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
2,2-dimethyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 100690251
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride (CID 3088524) is [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1ccc(C(C)(C)C)c(OCCCN2CCCCC2)c1.Cl.
What is the InChIKey of [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is JRCMNNRDILQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/c1-21(2,3)18-11-10-17(26-20(24)22(4)5)16-19(18)25-15-9-14-23-12-7-6-8-13-23;/h10-11,16H,6-9,12-15H2,1-5H3;1H.
What are the key properties of [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride?
[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 3088524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).