2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C24H26F9N5O — CID 143539105

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CC1
InChIInChI=1S/C24H26F9N5O/c1-37(35)36-21(34)38(11-13-7-17(23(28,29)30)10-18(8-13)24(31,32)33)12-15-9-16(22(25,26)27)5-6-19(15)20(39-2)14-3-4-14/h5-10,14,20H,3-4,11-12,35H2,1-2H3,(H2,34,36)
InChIKeyZGRROUMQZCIOGG-UHFFFAOYSA-N
MW571.49 g/mol
LogP5.88
Rot. Bonds8

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539105) has the molecular formula C24H26F9N5O and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID143539105
Molecular FormulaC24H26F9N5O
Molecular Weight571.49 g/mol
Exact Mass571.20
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CC1
InChIInChI=1S/C24H26F9N5O/c1-37(35)36-21(34)38(11-13-7-17(23(28,29)30)10-18(8-13)24(31,32)33)12-15-9-16(22(25,26)27)5-6-19(15)20(39-2)14-3-4-14/h5-10,14,20H,3-4,11-12,35H2,1-2H3,(H2,34,36)
InChIKeyZGRROUMQZCIOGG-UHFFFAOYSA-N
XLogP5.88
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539105) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CC1.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZGRROUMQZCIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F9N5O/c1-37(35)36-21(34)38(11-13-7-17(23(28,29)30)10-18(8-13)24(31,32)33)12-15-9-16(22(25,26)27)5-6-19(15)20(39-2)14-3-4-14/h5-10,14,20H,3-4,11-12,35H2,1-2H3,(H2,34,36).
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 571.49 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-[cyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).