N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C31H45F3N6O3 — CID 177204212

IUPACN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCC(=O)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C31H45F3N6O3/c1-5-7-8-29(36-20-26(41)22-40-16-18-43-17-11-30(40)42)27(31(32,33)34)21-35-23(3)37-28-10-9-25(19-24(28)6-2)39-14-12-38(4)13-15-39/h8-10,19,21,36H,5-7,11-18,20,22H2,1-4H3,(H,35,37)/b27-21+,29-8-
InChIKeyIYJXJNCINYOJAE-VQEWWNDBSA-N
MW606.73 g/mol
LogP4.37
Rot. Bonds12

About N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204212) has the molecular formula C31H45F3N6O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204212
Molecular FormulaC31H45F3N6O3
Molecular Weight606.73 g/mol
Exact Mass606.35
IUPAC NameN-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCC(=O)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C31H45F3N6O3/c1-5-7-8-29(36-20-26(41)22-40-16-18-43-17-11-30(40)42)27(31(32,33)34)21-35-23(3)37-28-10-9-25(19-24(28)6-2)39-14-12-38(4)13-15-39/h8-10,19,21,36H,5-7,11-18,20,22H2,1-4H3,(H,35,37)/b27-21+,29-8-
InChIKeyIYJXJNCINYOJAE-VQEWWNDBSA-N
XLogP4.37
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204212) is N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-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-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCC(=O)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is IYJXJNCINYOJAE-VQEWWNDBSA-N. The full InChI is InChI=1S/C31H45F3N6O3/c1-5-7-8-29(36-20-26(41)22-40-16-18-43-17-11-30(40)42)27(31(32,33)34)21-35-23(3)37-28-10-9-25(19-24(28)6-2)39-14-12-38(4)13-15-39/h8-10,19,21,36H,5-7,11-18,20,22H2,1-4H3,(H,35,37)/b27-21+,29-8-.
What are the key properties of N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 606.73 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[2-oxo-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).