(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

C32H45N3 — CID 159234659

About (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (PubChem CID 159234659) has the molecular formula C32H45N3 and a molecular weight of 471.73 g/mol. Its IUPAC name is (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.

Molecular Properties

• Compound Name: (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
• PubChem CID: 159234659
• Molecular Formula: C32H45N3
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.36
• IUPAC Name: (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
• SMILES: CC1(C)CCC(NC/C=C/CN(C[C@@H]2CCc3ccccc3C2)[C@H]2CCCc3cccnc32)CC1
• InChI: InChI=1S/C32H45N3/c1-32(2)18-16-29(17-19-32)33-20-5-6-22-35(30-13-7-11-27-12-8-21-34-31(27)30)24-25-14-15-26-9-3-4-10-28(26)23-25/h3-6,8-10,12,21,25,29-30,33H,7,11,13-20,22-24H2,1-2H3/b6-5+/t25-,30+/m1/s1
• InChIKey: KTIAKUOVAUQYOO-MWBKIKNYSA-N
• XLogP: 6.68
• TPSA: 28.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?

The IUPAC name of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (CID 159234659) is (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.

What is the SMILES notation for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?

The canonical SMILES for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is CC1(C)CCC(NC/C=C/CN(C[C@@H]2CCc3ccccc3C2)[C@H]2CCCc3cccnc32)CC1.

What is the InChIKey of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?

The InChIKey is KTIAKUOVAUQYOO-MWBKIKNYSA-N. The full InChI is InChI=1S/C32H45N3/c1-32(2)18-16-29(17-19-32)33-20-5-6-22-35(30-13-7-11-27-12-8-21-34-31(27)30)24-25-14-15-26-9-3-4-10-28(26)23-25/h3-6,8-10,12,21,25,29-30,33H,7,11,13-20,22-24H2,1-2H3/b6-5+/t25-,30+/m1/s1.

What are the key properties of (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?

(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine has a molecular weight of 471.73 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,4-dimethylcyclohexyl)-N'-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is sourced from PubChem (CID 159234659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).