2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine

C23H40N2 — CID 168883471

About 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine

2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine (PubChem CID 168883471) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine.

Molecular Properties

• Compound Name: 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine
• PubChem CID: 168883471
• Molecular Formula: C23H40N2
• Molecular Weight: 344.59 g/mol
• Exact Mass: 344.32
• IUPAC Name: 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine
• SMILES: C/C(=N\CCN)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C23H40N2/c1-16(25-15-14-24)19-9-10-20-18-8-7-17-6-4-5-12-22(17,2)21(18)11-13-23(19,20)3/h17-21H,4-15,24H2,1-3H3/b25-16+
• InChIKey: FJYLROUEZPZSNH-PCLIKHOPSA-N
• XLogP: 5.45
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine?

The IUPAC name of 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine (CID 168883471) is 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine.

What is the SMILES notation for 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine?

The canonical SMILES for 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine is C/C(=N\CCN)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.

What is the InChIKey of 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine?

The InChIKey is FJYLROUEZPZSNH-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H40N2/c1-16(25-15-14-24)19-9-10-20-18-8-7-17-6-4-5-12-22(17,2)21(18)11-13-23(19,20)3/h17-21H,4-15,24H2,1-3H3/b25-16+.

What are the key properties of 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine?

2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine has a molecular weight of 344.59 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethanamine is sourced from PubChem (CID 168883471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).