N-[3-(4-methylpiperazin-1-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

C30H43F3N6O2 — CID 177204076

IUPACN-[3-(4-methylpiperazin-1-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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1cccc(N2CCN(C)CC2)c1)C(F)(F)F
InChIInChI=1S/C30H43F3N6O2/c1-4-5-10-28(34-11-7-12-39-26-17-23(29(39)40)20-41-21-26)27(30(31,32)33)19-35-22(2)36-24-8-6-9-25(18-24)38-15-13-37(3)14-16-38/h6,8-10,18-19,23,26,34H,4-5,7,11-17,20-21H2,1-3H3,(H,35,36)/b27-19+,28-10-
InChIKeyOUIBJSUTMDPBHK-YQXRHNBXSA-N
MW576.71 g/mol
LogP4.63
Rot. Bonds11

About N-[3-(4-methylpiperazin-1-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

N-[3-(4-methylpiperazin-1-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 (PubChem CID 177204076) has the molecular formula C30H43F3N6O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-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.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-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
PubChem CID177204076
Molecular FormulaC30H43F3N6O2
Molecular Weight576.71 g/mol
Exact Mass576.34
IUPAC NameN-[3-(4-methylpiperazin-1-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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1cccc(N2CCN(C)CC2)c1)C(F)(F)F
InChIInChI=1S/C30H43F3N6O2/c1-4-5-10-28(34-11-7-12-39-26-17-23(29(39)40)20-41-21-26)27(30(31,32)33)19-35-22(2)36-24-8-6-9-25(18-24)38-15-13-37(3)14-16-38/h6,8-10,18-19,23,26,34H,4-5,7,11-17,20-21H2,1-3H3,(H,35,36)/b27-19+,28-10-
InChIKeyOUIBJSUTMDPBHK-YQXRHNBXSA-N
XLogP4.63
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-methylpiperazin-1-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?
The IUPAC name of N-[3-(4-methylpiperazin-1-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 177204076) is N-[3-(4-methylpiperazin-1-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.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-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?
The canonical SMILES for N-[3-(4-methylpiperazin-1-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 is CCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1cccc(N2CCN(C)CC2)c1)C(F)(F)F.
What is the InChIKey of N-[3-(4-methylpiperazin-1-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?
The InChIKey is OUIBJSUTMDPBHK-YQXRHNBXSA-N. The full InChI is InChI=1S/C30H43F3N6O2/c1-4-5-10-28(34-11-7-12-39-26-17-23(29(39)40)20-41-21-26)27(30(31,32)33)19-35-22(2)36-24-8-6-9-25(18-24)38-15-13-37(3)14-16-38/h6,8-10,18-19,23,26,34H,4-5,7,11-17,20-21H2,1-3H3,(H,35,36)/b27-19+,28-10-.
What are the key properties of N-[3-(4-methylpiperazin-1-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?
N-[3-(4-methylpiperazin-1-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 has a molecular weight of 576.71 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-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 is sourced from PubChem (CID 177204076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).