1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine

C30H45N3 — CID 139420085

About 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine

1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine (PubChem CID 139420085) has the molecular formula C30H45N3 and a molecular weight of 447.71 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine
• PubChem CID: 139420085
• Molecular Formula: C30H45N3
• Molecular Weight: 447.71 g/mol
• Exact Mass: 447.36
• IUPAC Name: 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine
• SMILES: C=C1C=C(N2CCCCC2)C=C(CC2CCC(CNC(=C)C3CCCC3)CC2)/C1=N/C=C\C
• InChI: InChI=1S/C30H45N3/c1-4-16-31-30-23(2)19-29(33-17-8-5-9-18-33)21-28(30)20-25-12-14-26(15-13-25)22-32-24(3)27-10-6-7-11-27/h4,16,19,21,25-27,32H,2-3,5-15,17-18,20,22H2,1H3/b16-4-,31-30+
• InChIKey: RJZGCAPTORFLIN-OIOQEXLPSA-N
• XLogP: 7.32
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine?

The IUPAC name of 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine (CID 139420085) is 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine.

What is the SMILES notation for 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine?

The canonical SMILES for 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine is C=C1C=C(N2CCCCC2)C=C(CC2CCC(CNC(=C)C3CCCC3)CC2)/C1=N/C=C\C.

What is the InChIKey of 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine?

The InChIKey is RJZGCAPTORFLIN-OIOQEXLPSA-N. The full InChI is InChI=1S/C30H45N3/c1-4-16-31-30-23(2)19-29(33-17-8-5-9-18-33)21-28(30)20-25-12-14-26(15-13-25)22-32-24(3)27-10-6-7-11-27/h4,16,19,21,25-27,32H,2-3,5-15,17-18,20,22H2,1H3/b16-4-,31-30+.

What are the key properties of 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine?

1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine has a molecular weight of 447.71 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine is sourced from PubChem (CID 139420085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).