5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine

C21H29N — CID 88905239

IUPAC5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine
SMILESC/C=c1/c(C)cc(C2C=C(CC)C(C)=NC2)c/c1=C/C(C)C
InChIInChI=1S/C21H29N/c1-7-17-11-20(13-22-16(17)6)18-10-15(5)21(8-2)19(12-18)9-14(3)4/h8-12,14,20H,7,13H2,1-6H3/b19-9-,21-8-
InChIKeySHECLBKNTSQBRN-NGJNGAGXSA-N
MW295.47 g/mol
LogP4.13
Rot. Bonds3

About 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine

5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine (PubChem CID 88905239) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine
PubChem CID88905239
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine
SMILESC/C=c1/c(C)cc(C2C=C(CC)C(C)=NC2)c/c1=C/C(C)C
InChIInChI=1S/C21H29N/c1-7-17-11-20(13-22-16(17)6)18-10-15(5)21(8-2)19(12-18)9-14(3)4/h8-12,14,20H,7,13H2,1-6H3/b19-9-,21-8-
InChIKeySHECLBKNTSQBRN-NGJNGAGXSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine?
The IUPAC name of 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine (CID 88905239) is 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine.
What is the SMILES notation for 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine?
The canonical SMILES for 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine is C/C=c1/c(C)cc(C2C=C(CC)C(C)=NC2)c/c1=C/C(C)C.
What is the InChIKey of 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine?
The InChIKey is SHECLBKNTSQBRN-NGJNGAGXSA-N. The full InChI is InChI=1S/C21H29N/c1-7-17-11-20(13-22-16(17)6)18-10-15(5)21(8-2)19(12-18)9-14(3)4/h8-12,14,20H,7,13H2,1-6H3/b19-9-,21-8-.
What are the key properties of 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine?
5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine has a molecular weight of 295.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(3Z,4Z)-4-ethylidene-5-methyl-3-(2-methylpropylidene)cyclohexa-1,5-dien-1-yl]-6-methyl-2,3-dihydropyridine is sourced from PubChem (CID 88905239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).