4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine

C27H40N2O — CID 163917929

About 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine

4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine (PubChem CID 163917929) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine
• PubChem CID: 163917929
• Molecular Formula: C27H40N2O
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.31
• IUPAC Name: 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine
• SMILES: CCC1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H40N2O/c1-4-17-6-9-22-21-8-5-18-15-20(30-25-10-7-19(28)16-24(25)29)11-13-27(18,3)23(21)12-14-26(17,22)2/h5,7-8,10,16-18,20-23H,4,6,9,11-15,28-29H2,1-3H3
• InChIKey: QXWQOFDYRSCMET-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine?

The IUPAC name of 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine (CID 163917929) is 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine.

What is the SMILES notation for 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine?

The canonical SMILES for 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine is CCC1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.

What is the InChIKey of 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine?

The InChIKey is QXWQOFDYRSCMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-4-17-6-9-22-21-8-5-18-15-20(30-25-10-7-19(28)16-24(25)29)11-13-27(18,3)23(21)12-14-26(17,22)2/h5,7-8,10,16-18,20-23H,4,6,9,11-15,28-29H2,1-3H3.

What are the key properties of 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine?

4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine has a molecular weight of 408.63 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine is sourced from PubChem (CID 163917929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).