(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine

C20H27N — CID 142069545

IUPAC(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine
SMILESC/C=C1/CCN(CC2=CC=CC(C)C=C2)/C1=C/C=C(C)C
InChIInChI=1S/C20H27N/c1-5-19-13-14-21(20(19)12-9-16(2)3)15-18-8-6-7-17(4)10-11-18/h5-12,17H,13-15H2,1-4H3/b19-5-,20-12+
InChIKeyXQYZXEXGKPHSBL-YOQQJVLTSA-N
MW281.44 g/mol
LogP5.18
Rot. Bonds3

About (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine

(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine (PubChem CID 142069545) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine
PubChem CID142069545
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine
SMILESC/C=C1/CCN(CC2=CC=CC(C)C=C2)/C1=C/C=C(C)C
InChIInChI=1S/C20H27N/c1-5-19-13-14-21(20(19)12-9-16(2)3)15-18-8-6-7-17(4)10-11-18/h5-12,17H,13-15H2,1-4H3/b19-5-,20-12+
InChIKeyXQYZXEXGKPHSBL-YOQQJVLTSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-7-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridine
CID 89274844
1,6-dimethyl-3,6-dihydro-2H-cyclohepta[b]pyrrole
CID 143655105
ethene;5-methylcyclohepta-1,3,6-trien-1-ol
CID 144507325
[4-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohexa-1,3-dien-1-yl]methanamine
CID 142343064
N,N,5-trimethylcyclohepta-1,3,6-trien-1-amine
CID 139382136
N,5-dimethyl-N-propan-2-ylcyclohepta-1,3,6-triene-1-carboxamide
CID 172601754
7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
CID 123382258
4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine
CID 138546636
(Z)-2-methyl-1-N'-(5-methylcyclohepta-1,3,6-trien-1-yl)but-1-ene-1,1,3-triamine
CID 163973114
[5-methyl-2-(1-phosphanylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-yl]methanol
CID 143997256
6-methyl-1,2,3,6-tetrahydrocyclohepta[c]pyrrole
CID 142981281

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine?
The IUPAC name of (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine (CID 142069545) is (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine.
What is the SMILES notation for (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine?
The canonical SMILES for (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine is C/C=C1/CCN(CC2=CC=CC(C)C=C2)/C1=C/C=C(C)C.
What is the InChIKey of (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine?
The InChIKey is XQYZXEXGKPHSBL-YOQQJVLTSA-N. The full InChI is InChI=1S/C20H27N/c1-5-19-13-14-21(20(19)12-9-16(2)3)15-18-8-6-7-17(4)10-11-18/h5-12,17H,13-15H2,1-4H3/b19-5-,20-12+.
What are the key properties of (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine?
(2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine has a molecular weight of 281.44 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-ethylidene-2-(3-methylbut-2-enylidene)-1-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidine is sourced from PubChem (CID 142069545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).