2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane

C29H40F9N5O — CID 143539095

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane
SMILESC1CC1.CC.COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C(C)C
InChIInChI=1S/C24H28F9N5O.C3H6.C2H6/c1-13(2)20(39-4)19-6-5-16(22(25,26)27)9-15(19)12-38(21(34)36-37(3)35)11-14-7-17(23(28,29)30)10-18(8-14)24(31,32)33;1-2-3-1;1-2/h5-10,13,20H,11-12,35H2,1-4H3,(H2,34,36);1-3H2;1-2H3
InChIKeyOHSLQXBZSRTICB-UHFFFAOYSA-N
MW645.66 g/mol
LogP8.32
Rot. Bonds8

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane (PubChem CID 143539095) has the molecular formula C29H40F9N5O and a molecular weight of 645.66 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane
PubChem CID143539095
Molecular FormulaC29H40F9N5O
Molecular Weight645.66 g/mol
Exact Mass645.31
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane
SMILESC1CC1.CC.COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C(C)C
InChIInChI=1S/C24H28F9N5O.C3H6.C2H6/c1-13(2)20(39-4)19-6-5-16(22(25,26)27)9-15(19)12-38(21(34)36-37(3)35)11-14-7-17(23(28,29)30)10-18(8-14)24(31,32)33;1-2-3-1;1-2/h5-10,13,20H,11-12,35H2,1-4H3,(H2,34,36);1-3H2;1-2H3
InChIKeyOHSLQXBZSRTICB-UHFFFAOYSA-N
XLogP8.32
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 58.32
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-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane (CID 143539095) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane is C1CC1.CC.COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C(C)C.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane?
The InChIKey is OHSLQXBZSRTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F9N5O.C3H6.C2H6/c1-13(2)20(39-4)19-6-5-16(22(25,26)27)9-15(19)12-38(21(34)36-37(3)35)11-14-7-17(23(28,29)30)10-18(8-14)24(31,32)33;1-2-3-1;1-2/h5-10,13,20H,11-12,35H2,1-4H3,(H2,34,36);1-3H2;1-2H3.
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane has a molecular weight of 645.66 g/mol, XLogP of 8.32, 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-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine;cyclopropane;ethane is sourced from PubChem (CID 143539095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).