1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine

C28H36F6N6 — CID 130282325

About 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine

1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine (PubChem CID 130282325) has the molecular formula C28H36F6N6 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine.

Molecular Properties

• Compound Name: 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine
• PubChem CID: 130282325
• Molecular Formula: C28H36F6N6
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine
• SMILES: Cc1cc(C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N(C)C)c(N(CC2CC2)CC2CC2)n1
• InChI: InChI=1S/C28H36F6N6/c1-17-9-18(2)36-25(39(13-19-5-6-19)14-20-7-8-20)24(17)16-40(26(35)37-38(3)4)15-21-10-22(27(29,30)31)12-23(11-21)28(32,33)34/h9-12,19-20H,5-8,13-16H2,1-4H3,(H2,35,37)
• InChIKey: ODMAWEAJZSXFEU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 60.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine?

The IUPAC name of 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine (CID 130282325) is 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine.

What is the SMILES notation for 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine?

The canonical SMILES for 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine is Cc1cc(C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N(C)C)c(N(CC2CC2)CC2CC2)n1.

What is the InChIKey of 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine?

The InChIKey is ODMAWEAJZSXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F6N6/c1-17-9-18(2)36-25(39(13-19-5-6-19)14-20-7-8-20)24(17)16-40(26(35)37-38(3)4)15-21-10-22(27(29,30)31)12-23(11-21)28(32,33)34/h9-12,19-20H,5-8,13-16H2,1-4H3,(H2,35,37).

What are the key properties of 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine?

1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine has a molecular weight of 570.63 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine is sourced from PubChem (CID 130282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).