(E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline

C31H48N4 — CID 142416669

About (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline

(E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline (PubChem CID 142416669) has the molecular formula C31H48N4 and a molecular weight of 476.75 g/mol. Its IUPAC name is (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline.

Molecular Properties

• Compound Name: (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
• PubChem CID: 142416669
• Molecular Formula: C31H48N4
• Molecular Weight: 476.75 g/mol
• Exact Mass: 476.39
• IUPAC Name: (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
• SMILES: C1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CC(CNC/C=C/CNCC1CCCCC1)NC2
• InChI: InChI=1S/C22H35N3.C9H13N/c1-3-9-19(10-4-1)16-23-13-7-8-14-24-18-22-15-20-11-5-2-6-12-21(20)17-25-22;1-2-6-9-8(4-1)5-3-7-10-9/h5-8,11-12,19,22-25H,1-4,9-10,13-18H2;5H,1-4,6-7H2/b8-7+
• InChIKey: KEZAWYBMZMUNQU-USRGLUTNSA-N
• XLogP: 5.81
• TPSA: 48.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?

The IUPAC name of (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline (CID 142416669) is (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline.

What is the SMILES notation for (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?

The canonical SMILES for (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline is C1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CC(CNC/C=C/CNCC1CCCCC1)NC2.

What is the InChIKey of (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?

The InChIKey is KEZAWYBMZMUNQU-USRGLUTNSA-N. The full InChI is InChI=1S/C22H35N3.C9H13N/c1-3-9-19(10-4-1)16-23-13-7-8-14-24-18-22-15-20-11-5-2-6-12-21(20)17-25-22;1-2-6-9-8(4-1)5-3-7-10-9/h5-8,11-12,19,22-25H,1-4,9-10,13-18H2;5H,1-4,6-7H2/b8-7+;.

What are the key properties of (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?

(E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline has a molecular weight of 476.75 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline is sourced from PubChem (CID 142416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).