1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine

C21H34ClFN2 — CID 142385549

IUPAC1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine
SMILESC=C(NCC1CCN(CCC(C)(C)C)CC1F)C1=CC(Cl)=CCC1C
InChIInChI=1S/C21H34ClFN2/c1-15-6-7-18(22)12-19(15)16(2)24-13-17-8-10-25(14-20(17)23)11-9-21(3,4)5/h7,12,15,17,20,24H,2,6,8-11,13-14H2,1,3-5H3
InChIKeyMYDGXFSNKOQHKJ-UHFFFAOYSA-N
MW368.97 g/mol
LogP5.27
Rot. Bonds6

About 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine

1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine (PubChem CID 142385549) has the molecular formula C21H34ClFN2 and a molecular weight of 368.97 g/mol. Its IUPAC name is 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine.

Molecular Properties

Compound Name1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine
PubChem CID142385549
Molecular FormulaC21H34ClFN2
Molecular Weight368.97 g/mol
Exact Mass368.24
IUPAC Name1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine
SMILESC=C(NCC1CCN(CCC(C)(C)C)CC1F)C1=CC(Cl)=CCC1C
InChIInChI=1S/C21H34ClFN2/c1-15-6-7-18(22)12-19(15)16(2)24-13-17-8-10-25(14-20(17)23)11-9-21(3,4)5/h7,12,15,17,20,24H,2,6,8-11,13-14H2,1,3-5H3
InChIKeyMYDGXFSNKOQHKJ-UHFFFAOYSA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.97
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
CID 126750716
5-[(1Z)-3-(4-fluoro-4-methylpiperidin-1-yl)buta-1,3-dienyl]-4-methyl-1,2,3,6-tetrahydropyridine
CID 145128277
N-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(1,8,8-trimethyl-2,9-dimethylidene-6,7-dihydroquinolizin-3-yl)ethenamine
CID 155308096
N-[(3-chloro-3,6-dimethylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-1-[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methanamine
CID 142385584
4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine
CID 142816354
(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
CID 143833602
3-ethenyl-2-[(Z)-3-fluoroprop-1-enyl]-4-methyl-7-[(1E,5Z,7Z)-3-methyl-6-(4-methylpiperidin-1-yl)cycloocta-1,5,7-trien-1-yl]-4,5-dihydro-1H-azepine
CID 144482206
5-N-[(E,3R)-6-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-methylhex-4-en-3-yl]hexa-1,5-diene-2,5-diamine
CID 68097666
(3Z)-3-tert-butyl-6-methyl-N-(2-piperidin-1-ylethyl)hepta-1,3,5-trien-2-amine
CID 89355298
N-[[4-[(3E)-4-chloropenta-1,3-dien-2-yl]-1-propan-2-ylpiperidin-4-yl]methyl]prop-2-en-1-amine
CID 89416524
(2E,4Z)-4-ethenyl-N-[(2E,4E)-6-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]hepta-2,4,6-trien-2-amine
CID 134293562
(1Z,3E,5Z)-3-methyl-1-(4-methylidenecyclohexa-1,5-dien-1-yl)-7-piperidin-4-ylhepta-1,3,5-trien-1-amine
CID 135294936

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine?
The IUPAC name of 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine (CID 142385549) is 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine.
What is the SMILES notation for 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine?
The canonical SMILES for 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine is C=C(NCC1CCN(CCC(C)(C)C)CC1F)C1=CC(Cl)=CCC1C.
What is the InChIKey of 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine?
The InChIKey is MYDGXFSNKOQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClFN2/c1-15-6-7-18(22)12-19(15)16(2)24-13-17-8-10-25(14-20(17)23)11-9-21(3,4)5/h7,12,15,17,20,24H,2,6,8-11,13-14H2,1,3-5H3.
What are the key properties of 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine?
1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine has a molecular weight of 368.97 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine is sourced from PubChem (CID 142385549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).