1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine

C21H36N2 — CID 155111616

IUPAC1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine
SMILESC1=C(CCCN2CCCCC2)C(CCCN2CCCC2)=CCC1
InChIInChI=1S/C21H36N2/c1-4-14-22(15-5-1)18-8-12-20-10-2-3-11-21(20)13-9-19-23-16-6-7-17-23/h10-11H,1-9,12-19H2
InChIKeyZRJXHXMVDOPTCF-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.78
Rot. Bonds8

About 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine

1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine (PubChem CID 155111616) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine
PubChem CID155111616
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine
SMILESC1=C(CCCN2CCCCC2)C(CCCN2CCCC2)=CCC1
InChIInChI=1S/C21H36N2/c1-4-14-22(15-5-1)18-8-12-20-10-2-3-11-21(20)13-9-19-23-16-6-7-17-23/h10-11H,1-9,12-19H2
InChIKeyZRJXHXMVDOPTCF-UHFFFAOYSA-N
XLogP4.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 142307822
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1-(6-piperidin-1-ylhexyl)piperidine bromide
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3-[4-(azepan-1-yl)butyl]aniline
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2-(3-piperidin-1-ylpropyl)aniline
CID 28721004
1-[3-(4-methoxyphenyl)propyl]piperidine
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2-piperidin-1-yl-5-(3-piperidin-1-ylpropyl)aniline
CID 82070762
1-[3-(4-ethyl-2,3-difluorophenyl)propyl]piperidine
CID 166651415
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
7-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 70919242
1-(4-chlorobutyl)azepane
CID 22568254

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine?
The IUPAC name of 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine (CID 155111616) is 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine.
What is the SMILES notation for 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine?
The canonical SMILES for 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine is C1=C(CCCN2CCCCC2)C(CCCN2CCCC2)=CCC1.
What is the InChIKey of 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine?
The InChIKey is ZRJXHXMVDOPTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2/c1-4-14-22(15-5-1)18-8-12-20-10-2-3-11-21(20)13-9-19-23-16-6-7-17-23/h10-11H,1-9,12-19H2.
What are the key properties of 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine?
1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine has a molecular weight of 316.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-pyrrolidin-1-ylpropyl)cyclohexa-1,5-dien-1-yl]propyl]piperidine is sourced from PubChem (CID 155111616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).