1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine

C24H38N2 — CID 143120426

IUPAC1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine
SMILESCC(C)=C/C=C1\CCCN1[C@@H](CCN1CCCCC1)C1=CCCC(C)=C1
InChIInChI=1S/C24H38N2/c1-20(2)12-13-23-11-8-17-26(23)24(22-10-7-9-21(3)19-22)14-18-25-15-5-4-6-16-25/h10,12-13,19,24H,4-9,11,14-18H2,1-3H3/b23-13+/t24-/m0/s1
InChIKeyRAFZKFYEEOWDFA-NXAROGRYSA-N
MW354.58 g/mol
LogP5.84
Rot. Bonds6

About 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine

1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine (PubChem CID 143120426) has the molecular formula C24H38N2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine.

Molecular Properties

Compound Name1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine
PubChem CID143120426
Molecular FormulaC24H38N2
Molecular Weight354.58 g/mol
Exact Mass354.30
IUPAC Name1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine
SMILESCC(C)=C/C=C1\CCCN1[C@@H](CCN1CCCCC1)C1=CCCC(C)=C1
InChIInChI=1S/C24H38N2/c1-20(2)12-13-23-11-8-17-26(23)24(22-10-7-9-21(3)19-22)14-18-25-15-5-4-6-16-25/h10,12-13,19,24H,4-9,11,14-18H2,1-3H3/b23-13+/t24-/m0/s1
InChIKeyRAFZKFYEEOWDFA-NXAROGRYSA-N
XLogP5.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
CID 166885654
7-Piperidin-1-yl-1,2,3,5,6,8a-hexahydroindolizine
CID 101989171
2-(4-methylcyclohexa-1,3-dien-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 68343870
1-(4-Methylcyclohexa-2,4-dien-1-yl)-4-pyrrolidin-1-ylpiperidine
CID 70843755
4-(4-Pyrrolidin-1-ylpiperidin-1-yl)cyclohexa-1,5-dien-1-amine
CID 70994777
1-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]-N-methyl-N-(2-methylbutan-2-yl)piperidin-4-amine
CID 89331026
1-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-pyrrolidin-1-ylpiperidine
CID 89357865
N,N-diethyl-1-[(3E,4E)-3-ethylidene-4-methylhepta-4,6-dien-2-yl]piperidin-4-amine
CID 117611619
N,N-diethyl-1-(3-ethylidene-4-methylhepta-4,6-dien-2-yl)piperidin-4-amine
CID 123728971
N-ethyl-N-[(3E)-4-methylhexa-1,3-dien-3-yl]-1-propan-2-ylpiperidin-4-amine
CID 129108642
1-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N-methyl-N-[1-(1-methyl-2H-pyridin-3-yl)ethenyl]pyrrolidin-3-amine
CID 130374641
1-tert-butyl-N-cyclohexa-1,5-dien-1-yl-N-methylpiperidin-4-amine
CID 132011499

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine?
The IUPAC name of 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine (CID 143120426) is 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine.
What is the SMILES notation for 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine?
The canonical SMILES for 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine is CC(C)=C/C=C1\CCCN1[C@@H](CCN1CCCCC1)C1=CCCC(C)=C1.
What is the InChIKey of 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine?
The InChIKey is RAFZKFYEEOWDFA-NXAROGRYSA-N. The full InChI is InChI=1S/C24H38N2/c1-20(2)12-13-23-11-8-17-26(23)24(22-10-7-9-21(3)19-22)14-18-25-15-5-4-6-16-25/h10,12-13,19,24H,4-9,11,14-18H2,1-3H3/b23-13+/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine?
1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine has a molecular weight of 354.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine is sourced from PubChem (CID 143120426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).