1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene

C31H50N2 — CID 143837173

IUPAC1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene
SMILESCC.CC.CC1C=CC(N2CCN(C)CC2)=CC1C.Cc1ccc(C2=CC(C)CC=C2)cc1
InChIInChI=1S/C14H16.C13H22N2.2C2H6/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-14;1-11-4-5-13(10-12(11)2)15-8-6-14(3)7-9-15;2*1-2/h3,5-10,12H,4H2,1-2H3;4-5,10-12H,6-9H2,1-3H3;2*1-2H3
InChIKeyRPNGSFGVRWMRCA-UHFFFAOYSA-N
MW450.76 g/mol
LogP7.99
Rot. Bonds2

About 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene

1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene (PubChem CID 143837173) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene
PubChem CID143837173
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene
SMILESCC.CC.CC1C=CC(N2CCN(C)CC2)=CC1C.Cc1ccc(C2=CC(C)CC=C2)cc1
InChIInChI=1S/C14H16.C13H22N2.2C2H6/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-14;1-11-4-5-13(10-12(11)2)15-8-6-14(3)7-9-15;2*1-2/h3,5-10,12H,4H2,1-2H3;4-5,10-12H,6-9H2,1-3H3;2*1-2H3
InChIKeyRPNGSFGVRWMRCA-UHFFFAOYSA-N
XLogP7.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(E)-prop-1-enyl]piperidine
CID 145946036
1-Ethyl-4-(3-phenylbutyl)piperazine
CID 2846144
1-[(Z)-3-[4-(4-fluorophenyl)phenyl]but-2-enyl]-4-methylpiperazine
CID 20302123
1-ethyl-4-[(Z)-3-[4-(4-fluorophenyl)phenyl]but-2-enyl]piperazine
CID 20302291
1-Ethyl-4-[3-[4-(4-fluorophenyl)phenyl]but-2-enyl]piperazine
CID 53769764
1-[3-[4-(4-Fluorophenyl)phenyl]but-2-enyl]-4-methylpiperazine
CID 53991080
1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine
CID 91389651
1-[6-(2-Fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium
CID 91803071
2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine
CID 134343737
N-(2-fluoroethyl)-N,4-dimethyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-amine
CID 134376348
1-methyl-2,6-bis(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine
CID 141363970
1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine
CID 155454859

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene?
The IUPAC name of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene (CID 143837173) is 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene.
What is the SMILES notation for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene?
The canonical SMILES for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene is CC.CC.CC1C=CC(N2CCN(C)CC2)=CC1C.Cc1ccc(C2=CC(C)CC=C2)cc1.
What is the InChIKey of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene?
The InChIKey is RPNGSFGVRWMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H22N2.2C2H6/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-14;1-11-4-5-13(10-12(11)2)15-8-6-14(3)7-9-15;2*1-2/h3,5-10,12H,4H2,1-2H3;4-5,10-12H,6-9H2,1-3H3;2*1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene?
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene has a molecular weight of 450.76 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene is sourced from PubChem (CID 143837173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).