1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine

C21H34N2 — CID 20681062

IUPAC1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine
SMILESCC1=C(C)C(C)=C(C(C)(C)/N=C(\C)C2=NC(C)(C)C(C)(C)C2)C1
InChIInChI=1S/C21H34N2/c1-13-11-17(15(3)14(13)2)20(7,8)22-16(4)18-12-19(5,6)21(9,10)23-18/h11-12H2,1-10H3/b22-16+
InChIKeyFFDYGDJQRLSEER-CJLVFECKSA-N
MW314.52 g/mol
LogP5.93
Rot. Bonds3

About 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine

1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine (PubChem CID 20681062) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine
PubChem CID20681062
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine
SMILESCC1=C(C)C(C)=C(C(C)(C)/N=C(\C)C2=NC(C)(C)C(C)(C)C2)C1
InChIInChI=1S/C21H34N2/c1-13-11-17(15(3)14(13)2)20(7,8)22-16(4)18-12-19(5,6)21(9,10)23-18/h11-12H2,1-10H3/b22-16+
InChIKeyFFDYGDJQRLSEER-CJLVFECKSA-N
XLogP5.93
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dimethyl-4-(2-methyl-3-methyliminobutan-2-yl)cyclopenta-1,3-dien-1-yl]-N,3-dimethylbutan-2-imine
CID 20681059
5,6-diethyl-3,3-dimethyl-2-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-2H-pyrazine
CID 117831735
5-methyl-2-propan-2-yl-3,4-dihydropyrrol-4-ide;ruthenium(1+);4,4,5,5-tetramethyl-2-propan-2-yl-3H-pyrrole
CID 160618928

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine?
The IUPAC name of 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine (CID 20681062) is 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine is CC1=C(C)C(C)=C(C(C)(C)/N=C(\C)C2=NC(C)(C)C(C)(C)C2)C1.
What is the InChIKey of 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine?
The InChIKey is FFDYGDJQRLSEER-CJLVFECKSA-N. The full InChI is InChI=1S/C21H34N2/c1-13-11-17(15(3)14(13)2)20(7,8)22-16(4)18-12-19(5,6)21(9,10)23-18/h11-12H2,1-10H3/b22-16+.
What are the key properties of 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine?
1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine has a molecular weight of 314.52 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)-N-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)propan-2-yl]ethanimine is sourced from PubChem (CID 20681062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).