N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C33H49F3N6O2 — CID 177204237

IUPACN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C33H49F3N6O2/c1-5-7-9-30(37-15-8-16-41-19-21-44-20-12-31(41)43)28(33(34,35)36)23-38-25(3)39-29-11-10-27(22-26(29)6-2)42-18-17-40(4)32(24-42)13-14-32/h9-11,22-23,37H,5-8,12-21,24H2,1-4H3,(H,38,39)/b28-23+,30-9-
InChIKeyBCBRCVVEJJVJPS-UQEAGJLZSA-N
MW618.79 g/mol
LogP5.72
Rot. Bonds12

About N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204237) has the molecular formula C33H49F3N6O2 and a molecular weight of 618.79 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204237
Molecular FormulaC33H49F3N6O2
Molecular Weight618.79 g/mol
Exact Mass618.39
IUPAC NameN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C33H49F3N6O2/c1-5-7-9-30(37-15-8-16-41-19-21-44-20-12-31(41)43)28(33(34,35)36)23-38-25(3)39-29-11-10-27(22-26(29)6-2)42-18-17-40(4)32(24-42)13-14-32/h9-11,22-23,37H,5-8,12-21,24H2,1-4H3,(H,38,39)/b28-23+,30-9-
InChIKeyBCBRCVVEJJVJPS-UQEAGJLZSA-N
XLogP5.72
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204237) is N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCCCN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is BCBRCVVEJJVJPS-UQEAGJLZSA-N. The full InChI is InChI=1S/C33H49F3N6O2/c1-5-7-9-30(37-15-8-16-41-19-21-44-20-12-31(41)43)28(33(34,35)36)23-38-25(3)39-29-11-10-27(22-26(29)6-2)42-18-17-40(4)32(24-42)13-14-32/h9-11,22-23,37H,5-8,12-21,24H2,1-4H3,(H,38,39)/b28-23+,30-9-.
What are the key properties of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 618.79 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).