N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C30H43F3N6O — CID 177204225

IUPACN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(C(=C\N=C(\C)Nc1ccc(N2CCN(C)CC2)cc1CC)/C(F)(F)F)\N1CC2(CCCNC2=O)C1
InChIInChI=1S/C30H43F3N6O/c1-5-7-9-27(39-20-29(21-39)12-8-13-34-28(29)40)25(30(31,32)33)19-35-22(3)36-26-11-10-24(18-23(26)6-2)38-16-14-37(4)15-17-38/h9-11,18-19H,5-8,12-17,20-21H2,1-4H3,(H,34,40)(H,35,36)/b25-19+,27-9-
InChIKeyIZKQFNHWPZHLKE-CQUGOROXSA-N
MW560.71 g/mol
LogP5.17
Rot. Bonds8

About N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204225) has the molecular formula C30H43F3N6O and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204225
Molecular FormulaC30H43F3N6O
Molecular Weight560.71 g/mol
Exact Mass560.35
IUPAC NameN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(C(=C\N=C(\C)Nc1ccc(N2CCN(C)CC2)cc1CC)/C(F)(F)F)\N1CC2(CCCNC2=O)C1
InChIInChI=1S/C30H43F3N6O/c1-5-7-9-27(39-20-29(21-39)12-8-13-34-28(29)40)25(30(31,32)33)19-35-22(3)36-26-11-10-24(18-23(26)6-2)38-16-14-37(4)15-17-38/h9-11,18-19H,5-8,12-17,20-21H2,1-4H3,(H,34,40)(H,35,36)/b25-19+,27-9-
InChIKeyIZKQFNHWPZHLKE-CQUGOROXSA-N
XLogP5.17
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Related Compounds

N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
CID 177204234
N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide
CID 155745767
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]octanamide
CID 55788373
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-propylsulfanylacetamide
CID 55880920
ethane;methane;N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 143697670
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204225) is N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(C(=C\N=C(\C)Nc1ccc(N2CCN(C)CC2)cc1CC)/C(F)(F)F)\N1CC2(CCCNC2=O)C1.
What is the InChIKey of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is IZKQFNHWPZHLKE-CQUGOROXSA-N. The full InChI is InChI=1S/C30H43F3N6O/c1-5-7-9-27(39-20-29(21-39)12-8-13-34-28(29)40)25(30(31,32)33)19-35-22(3)36-26-11-10-24(18-23(26)6-2)38-16-14-37(4)15-17-38/h9-11,18-19H,5-8,12-17,20-21H2,1-4H3,(H,34,40)(H,35,36)/b25-19+,27-9-.
What are the key properties of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 560.71 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).