4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine

C17H30ClN — CID 123892733

IUPAC4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
SMILESCCC(C)(C)C(C=C(C)Cl)=C(C)C1(C)CCNCC1
InChIInChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3
InChIKeyFUGORGIKYCSONR-UHFFFAOYSA-N
MW283.89 g/mol
LogP5.27
Rot. Bonds4

About 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine

4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine (PubChem CID 123892733) has the molecular formula C17H30ClN and a molecular weight of 283.89 g/mol. Its IUPAC name is 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
PubChem CID123892733
Molecular FormulaC17H30ClN
Molecular Weight283.89 g/mol
Exact Mass283.21
IUPAC Name4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
SMILESCCC(C)(C)C(C=C(C)Cl)=C(C)C1(C)CCNCC1
InChIInChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3
InChIKeyFUGORGIKYCSONR-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-4-fluoropiperidine
CID 129166592
4-[(2Z,4E)-3-chloro-4-fluorohepta-2,4,6-trien-2-yl]piperidine
CID 144954918
(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
CID 143833457
(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
CID 143833602
4-(4-Chlorocyclohexa-1,3-dien-1-yl)-4-propylpiperidine
CID 70262030
(E)-4-(buta-1,3-dien-1-yl)-4-methylpiperidine
CID 86710783
[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperidin-4-yl]methanamine
CID 88582872
(3Z,4Z)-3,4-di(ethylidene)-8-azaspiro[4.5]dec-1-ene
CID 89122688
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidine
CID 89292690
(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine
CID 89297611
4-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]piperidine
CID 89311498
N-[[4-[(3E)-4-chloropenta-1,3-dien-2-yl]-1-propan-2-ylpiperidin-4-yl]methyl]prop-2-en-1-amine
CID 89416524

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The IUPAC name of 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine (CID 123892733) is 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine.
What is the SMILES notation for 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The canonical SMILES for 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine is CCC(C)(C)C(C=C(C)Cl)=C(C)C1(C)CCNCC1.
What is the InChIKey of 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The InChIKey is FUGORGIKYCSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3.
What are the key properties of 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine has a molecular weight of 283.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine is sourced from PubChem (CID 123892733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).