(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane

C25H38N2 — CID 143755945

IUPAC(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12.CC
InChIInChI=1S/C23H32N2.C2H6/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18;1-2/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3;1-2H3/b19-3+,24-16+;
InChIKeyVGDMOCBUPQYPCX-HXLGATMYSA-N
MW366.59 g/mol
LogP7.25
Rot. Bonds6

About (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane

(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane (PubChem CID 143755945) has the molecular formula C25H38N2 and a molecular weight of 366.59 g/mol. Its IUPAC name is (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane.

Molecular Properties

Compound Name(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane
PubChem CID143755945
Molecular FormulaC25H38N2
Molecular Weight366.59 g/mol
Exact Mass366.30
IUPAC Name(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12.CC
InChIInChI=1S/C23H32N2.C2H6/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18;1-2/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3;1-2H3/b19-3+,24-16+;
InChIKeyVGDMOCBUPQYPCX-HXLGATMYSA-N
XLogP7.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(3,4-Dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole
CID 123908900
N-[(1E,4E,6Z)-4-(4-cyclohexylpent-4-en-2-yl)-2,5-dimethylnona-1,4,6,8-tetraenyl]ethanimine
CID 135228780
2-Cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine
CID 138510550
(6E)-N-ethenyl-6-(4-hexyldec-1-en-3-ylidene)cyclohexa-2,4-dien-1-imine
CID 138746156
6-(2-cyclohexylethyl)-2-methylcyclohexa-1,3-diene;methane;3-methylidene-5-N-propan-2-ylidene-2-N-[(Z)-prop-1-enyl]pentane-2,5-diimine
CID 142189215
1-(2,3-dihydropyridin-5-yl)-4-N-ethenyl-1-N,3-dimethylhex-5-ene-1,4-diimine;ethane
CID 143032041
3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole
CID 143056595
1-cyclohexa-1,5-dien-1-yl-N-methylmethanimine;1-cyclohexyl-N-methylmethanimine;1,1-dicyclohexyl-N-methylmethanimine
CID 143729870
7-(2-cyclohexylethyl)-3-cyclopenta-1,4-dien-1-yl-3aH-indole;propane
CID 143755900
7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane
CID 143755931
(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane
CID 143756250
ethane;(Z)-N-ethyl-2-[7-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-3aH-indol-3-yl]but-2-en-1-imine
CID 143756614

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The IUPAC name of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane (CID 143755945) is (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane.
What is the SMILES notation for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The canonical SMILES for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane is C/C=C(\C=N\CC)C1=CN=C2C(CCC3CCCCC3)=CCC=CC12.CC.
What is the InChIKey of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The InChIKey is VGDMOCBUPQYPCX-HXLGATMYSA-N. The full InChI is InChI=1S/C23H32N2.C2H6/c1-3-19(16-24-4-2)22-17-25-23-20(12-8-9-13-21(22)23)15-14-18-10-6-5-7-11-18;1-2/h3,9,12-13,16-18,21H,4-8,10-11,14-15H2,1-2H3;1-2H3/b19-3+,24-16+;.
What are the key properties of (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane?
(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane has a molecular weight of 366.59 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane is sourced from PubChem (CID 143755945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).