2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane

C30H41F9N6O — CID 143538970

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane (PubChem CID 143538970) has the molecular formula C30H41F9N6O and a molecular weight of 672.68 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane
• PubChem CID: 143538970
• Molecular Formula: C30H41F9N6O
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.32
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane
• SMILES: CC.CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC1COC
• InChI: InChI=1S/C28H35F9N6O.C2H6/c1-4-24(43-9-5-6-22(43)16-44-3)23-8-7-19(26(29,30)31)12-18(23)15-42(25(38)40-41(2)39)14-17-10-20(27(32,33)34)13-21(11-17)28(35,36)37;1-2/h7-8,10-13,22,24H,4-6,9,14-16,39H2,1-3H3,(H2,38,40);1-2H3
• InChIKey: PXQBBSHGNMMLEC-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 83.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane (CID 143538970) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane is CC.CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC1COC.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane?

The InChIKey is PXQBBSHGNMMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F9N6O.C2H6/c1-4-24(43-9-5-6-22(43)16-44-3)23-8-7-19(26(29,30)31)12-18(23)15-42(25(38)40-41(2)39)14-17-10-20(27(32,33)34)13-21(11-17)28(35,36)37;1-2/h7-8,10-13,22,24H,4-6,9,14-16,39H2,1-3H3,(H2,38,40);1-2H3.

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane has a molecular weight of 672.68 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine;ethane is sourced from PubChem (CID 143538970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).