2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine

C31H37F6N7 — CID 130282150

About 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 130282150) has the molecular formula C31H37F6N7 and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 130282150
• Molecular Formula: C31H37F6N7
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: CCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)/C(N)=N/N(C)N)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C31H37F6N7/c1-3-22-5-4-6-23-13-24(28(40-27(22)23)43(15-19-7-8-19)16-20-9-10-20)18-44(29(38)41-42(2)39)17-21-11-25(30(32,33)34)14-26(12-21)31(35,36)37/h4-6,11-14,19-20H,3,7-10,15-18,39H2,1-2H3,(H2,38,41)
• InChIKey: KQNDPVXMPUXGEM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 87.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	6.50
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-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine (CID 130282150) is 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine is CCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)/C(N)=N/N(C)N)c(N(CC3CC3)CC3CC3)nc12.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is KQNDPVXMPUXGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N7/c1-3-22-5-4-6-23-13-24(28(40-27(22)23)43(15-19-7-8-19)16-20-9-10-20)18-44(29(38)41-42(2)39)17-21-11-25(30(32,33)34)14-26(12-21)31(35,36)37/h4-6,11-14,19-20H,3,7-10,15-18,39H2,1-2H3,(H2,38,41).

What are the key properties of 2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 621.67 g/mol, XLogP of 6.50, 11 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-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 130282150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).