3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine

C21H31N — CID 130217036

IUPAC3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine
SMILESC=C1CCCC(C)C(C2(C(=C)C)CC=C(CCC)C=C2C)=N1
InChIInChI=1S/C21H31N/c1-7-9-19-12-13-21(15(2)3,17(5)14-19)20-16(4)10-8-11-18(6)22-20/h12,14,16H,2,6-11,13H2,1,3-5H3
InChIKeyUKHHUZQGORZHMC-UHFFFAOYSA-N
MW297.49 g/mol
LogP6.40
Rot. Bonds4

About 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine

3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine (PubChem CID 130217036) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine.

Molecular Properties

Compound Name3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine
PubChem CID130217036
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine
SMILESC=C1CCCC(C)C(C2(C(=C)C)CC=C(CCC)C=C2C)=N1
InChIInChI=1S/C21H31N/c1-7-9-19-12-13-21(15(2)3,17(5)14-19)20-16(4)10-8-11-18(6)22-20/h12,14,16H,2,6-11,13H2,1,3-5H3
InChIKeyUKHHUZQGORZHMC-UHFFFAOYSA-N
XLogP6.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine?
The IUPAC name of 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine (CID 130217036) is 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine.
What is the SMILES notation for 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine?
The canonical SMILES for 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine is C=C1CCCC(C)C(C2(C(=C)C)CC=C(CCC)C=C2C)=N1.
What is the InChIKey of 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine?
The InChIKey is UKHHUZQGORZHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-7-9-19-12-13-21(15(2)3,17(5)14-19)20-16(4)10-8-11-18(6)22-20/h12,14,16H,2,6-11,13H2,1,3-5H3.
What are the key properties of 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine?
3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine has a molecular weight of 297.49 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine is sourced from PubChem (CID 130217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).