N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane

C34H51F3N6O2 — CID 143970544

IUPACN'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane
SMILESC.CC.CC(c1ccc(C=O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.CNC/C(N)=N/N
InChIInChI=1S/C28H31F3N2O2.C3H10N4.C2H6.CH4/c1-18(20-7-5-19(17-34)6-8-20)33-25(35)24(21-9-11-23(12-10-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4;1-6-2-3(4)7-5;1-2;/h5-12,17-18,22H,13-16H2,1-4H3;6H,2,5H2,1H3,(H2,4,7);1-2H3;1H4
InChIKeyVXFYCXPSRDKTJE-UHFFFAOYSA-N
MW632.82 g/mol
LogP6.94
Rot. Bonds6

About N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane

N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane (PubChem CID 143970544) has the molecular formula C34H51F3N6O2 and a molecular weight of 632.82 g/mol. Its IUPAC name is N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane.

Molecular Properties

Compound NameN'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane
PubChem CID143970544
Molecular FormulaC34H51F3N6O2
Molecular Weight632.82 g/mol
Exact Mass632.40
IUPAC NameN'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane
SMILESC.CC.CC(c1ccc(C=O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.CNC/C(N)=N/N
InChIInChI=1S/C28H31F3N2O2.C3H10N4.C2H6.CH4/c1-18(20-7-5-19(17-34)6-8-20)33-25(35)24(21-9-11-23(12-10-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4;1-6-2-3(4)7-5;1-2;/h5-12,17-18,22H,13-16H2,1-4H3;6H,2,5H2,1H3,(H2,4,7);1-2H3;1H4
InChIKeyVXFYCXPSRDKTJE-UHFFFAOYSA-N
XLogP6.94
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane?
The IUPAC name of N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane (CID 143970544) is N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane.
What is the SMILES notation for N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane?
The canonical SMILES for N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane is C.CC.CC(c1ccc(C=O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.CNC/C(N)=N/N.
What is the InChIKey of N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane?
The InChIKey is VXFYCXPSRDKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O2.C3H10N4.C2H6.CH4/c1-18(20-7-5-19(17-34)6-8-20)33-25(35)24(21-9-11-23(12-10-21)28(29,30)31)32-27(33)15-13-22(14-16-27)26(2,3)4;1-6-2-3(4)7-5;1-2;/h5-12,17-18,22H,13-16H2,1-4H3;6H,2,5H2,1H3,(H2,4,7);1-2H3;1H4.
What are the key properties of N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane?
N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane has a molecular weight of 632.82 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-(methylamino)ethanimidamide;4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzaldehyde;ethane;methane is sourced from PubChem (CID 143970544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).