2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine

C29H39F6N7 — CID 130282236

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine (PubChem CID 130282236) has the molecular formula C29H39F6N7 and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine
• PubChem CID: 130282236
• Molecular Formula: C29H39F6N7
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.32
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine
• SMILES: CCN(CC1CCCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)CCCC2
• InChI: InChI=1S/C29H39F6N7/c1-3-41(16-19-8-4-5-9-19)26-22(14-21-10-6-7-11-25(21)38-26)18-42(27(36)39-40(2)37)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h12-15,19H,3-11,16-18,37H2,1-2H3,(H2,36,39)
• InChIKey: BOUOTPIEYSDIKY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 87.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	6.05
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-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine (CID 130282236) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine is CCN(CC1CCCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)CCCC2.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine?

The InChIKey is BOUOTPIEYSDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F6N7/c1-3-41(16-19-8-4-5-9-19)26-22(14-21-10-6-7-11-25(21)38-26)18-42(27(36)39-40(2)37)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h12-15,19H,3-11,16-18,37H2,1-2H3,(H2,36,39).

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine has a molecular weight of 599.67 g/mol, XLogP of 6.05, 9 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-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine is sourced from PubChem (CID 130282236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).