1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane

C26H43N3O — CID 143598717

IUPAC1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane
SMILESC=C(C)CC#N.CC1CCCCC1.CCOc1cccc(N2CCN(CC)CC2)c1
InChIInChI=1S/C14H22N2O.C7H14.C5H7N/c1-3-15-8-10-16(11-9-15)13-6-5-7-14(12-13)17-4-2;1-7-5-3-2-4-6-7;1-5(2)3-4-6/h5-7,12H,3-4,8-11H2,1-2H3;7H,2-6H2,1H3;1,3H2,2H3
InChIKeyTVBNOXRZAGRXKQ-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.29
Rot. Bonds5

About 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane

1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane (PubChem CID 143598717) has the molecular formula C26H43N3O and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane
PubChem CID143598717
Molecular FormulaC26H43N3O
Molecular Weight413.65 g/mol
Exact Mass413.34
IUPAC Name1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane
SMILESC=C(C)CC#N.CC1CCCCC1.CCOc1cccc(N2CCN(CC)CC2)c1
InChIInChI=1S/C14H22N2O.C7H14.C5H7N/c1-3-15-8-10-16(11-9-15)13-6-5-7-14(12-13)17-4-2;1-7-5-3-2-4-6-7;1-5(2)3-4-6/h5-7,12H,3-4,8-11H2,1-2H3;7H,2-6H2,1H3;1,3H2,2H3
InChIKeyTVBNOXRZAGRXKQ-UHFFFAOYSA-N
XLogP6.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(2-fluorophenyl)piperazine;3-methylbut-3-enenitrile;methylcyclohexane
CID 143598690
1-ethyl-4-pyridin-4-ylpiperazine;methylcyclohexane;3-oxobutanenitrile
CID 143598575
1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine
CID 168512674
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
2-(3-ethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930155
1-(3-ethoxyphenyl)piperazine
CID 14519634
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
CID 82118336
2-(3-ethoxyphenyl)-2-(1-ethylpiperidin-4-yl)ethanamine
CID 83973250
N-cyclohexyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6468252
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane?
The IUPAC name of 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane (CID 143598717) is 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane.
What is the SMILES notation for 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane?
The canonical SMILES for 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane is C=C(C)CC#N.CC1CCCCC1.CCOc1cccc(N2CCN(CC)CC2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane?
The InChIKey is TVBNOXRZAGRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C7H14.C5H7N/c1-3-15-8-10-16(11-9-15)13-6-5-7-14(12-13)17-4-2;1-7-5-3-2-4-6-7;1-5(2)3-4-6/h5-7,12H,3-4,8-11H2,1-2H3;7H,2-6H2,1H3;1,3H2,2H3.
What are the key properties of 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane?
1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane has a molecular weight of 413.65 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-4-ethylpiperazine;3-methylbut-3-enenitrile;methylcyclohexane is sourced from PubChem (CID 143598717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).