1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine

C18H27N — CID 123628459

IUPAC1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine
SMILES[H]/N=C(\C=CC)C1CC=C(CC2CCC(=C)C2)CC1C
InChIInChI=1S/C18H27N/c1-4-5-18(19)17-9-8-16(11-14(17)3)12-15-7-6-13(2)10-15/h4-5,8,14-15,17,19H,2,6-7,9-12H2,1,3H3/b5-4?,19-18+
InChIKeyIBUAPVUJAIHKJT-LQQSEVDASA-N
MW257.42 g/mol
LogP5.30
Rot. Bonds4

About 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine

1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine (PubChem CID 123628459) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Name1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine
PubChem CID123628459
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine
SMILES[H]/N=C(\C=CC)C1CC=C(CC2CCC(=C)C2)CC1C
InChIInChI=1S/C18H27N/c1-4-5-18(19)17-9-8-16(11-14(17)3)12-15-7-6-13(2)10-15/h4-5,8,14-15,17,19H,2,6-7,9-12H2,1,3H3/b5-4?,19-18+
InChIKeyIBUAPVUJAIHKJT-LQQSEVDASA-N
XLogP5.30
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine?
The IUPAC name of 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine (CID 123628459) is 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine.
What is the SMILES notation for 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine?
The canonical SMILES for 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine is [H]/N=C(\C=CC)C1CC=C(CC2CCC(=C)C2)CC1C.
What is the InChIKey of 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine?
The InChIKey is IBUAPVUJAIHKJT-LQQSEVDASA-N. The full InChI is InChI=1S/C18H27N/c1-4-5-18(19)17-9-8-16(11-14(17)3)12-15-7-6-13(2)10-15/h4-5,8,14-15,17,19H,2,6-7,9-12H2,1,3H3/b5-4?,19-18+.
What are the key properties of 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine?
1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine has a molecular weight of 257.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-[(3-methylidenecyclopentyl)methyl]cyclohex-3-en-1-yl]but-2-en-1-imine is sourced from PubChem (CID 123628459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).