N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane

C26H48N4O — CID 142612909

About N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane

N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane (PubChem CID 142612909) has the molecular formula C26H48N4O and a molecular weight of 432.70 g/mol. Its IUPAC name is N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane.

Molecular Properties

• Compound Name: N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane
• PubChem CID: 142612909
• Molecular Formula: C26H48N4O
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.38
• IUPAC Name: N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane
• SMILES: C.CCC12CCC3C(CCC4CC(C)CCC43C)C1CCC2C(=O)CN(N)/N=C(/C)N
• InChI: InChI=1S/C25H44N4O.CH4/c1-5-25-13-11-20-19(7-6-18-14-16(2)10-12-24(18,20)4)21(25)8-9-22(25)23(30)15-29(27)28-17(3)26;/h16,18-22H,5-15,27H2,1-4H3,(H2,26,28);1H4
• InChIKey: KOSGRFPSHCNDRM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane?

The IUPAC name of N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane (CID 142612909) is N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane.

What is the SMILES notation for N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane?

The canonical SMILES for N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane is C.CCC12CCC3C(CCC4CC(C)CCC43C)C1CCC2C(=O)CN(N)/N=C(/C)N.

What is the InChIKey of N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane?

The InChIKey is KOSGRFPSHCNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O.CH4/c1-5-25-13-11-20-19(7-6-18-14-16(2)10-12-24(18,20)4)21(25)8-9-22(25)23(30)15-29(27)28-17(3)26;/h16,18-22H,5-15,27H2,1-4H3,(H2,26,28);1H4.

What are the key properties of N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane?

N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane has a molecular weight of 432.70 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane is sourced from PubChem (CID 142612909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).