N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide

C28H41FN4 — CID 143376478

IUPACN'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide
SMILESC=C(/N=C(\C=C/C)C(/C)=C(/N=C(\C)N(CCC)CCC)c1ccc(F)cc1)NC1CCCC1
InChIInChI=1S/C28H41FN4/c1-7-12-27(31-22(5)30-26-13-10-11-14-26)21(4)28(24-15-17-25(29)18-16-24)32-23(6)33(19-8-2)20-9-3/h7,12,15-18,26,30H,5,8-11,13-14,19-20H2,1-4,6H3/b12-7-,28-21+,31-27+,32-23+
InChIKeyCYHWBQFRSKYPOZ-REDMILNJSA-N
MW452.66 g/mol
LogP7.12
Rot. Bonds11

About N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide

N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide (PubChem CID 143376478) has the molecular formula C28H41FN4 and a molecular weight of 452.66 g/mol. Its IUPAC name is N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide.

Molecular Properties

Compound NameN'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide
PubChem CID143376478
Molecular FormulaC28H41FN4
Molecular Weight452.66 g/mol
Exact Mass452.33
IUPAC NameN'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide
SMILESC=C(/N=C(\C=C/C)C(/C)=C(/N=C(\C)N(CCC)CCC)c1ccc(F)cc1)NC1CCCC1
InChIInChI=1S/C28H41FN4/c1-7-12-27(31-22(5)30-26-13-10-11-14-26)21(4)28(24-15-17-25(29)18-16-24)32-23(6)33(19-8-2)20-9-3/h7,12,15-18,26,30H,5,8-11,13-14,19-20H2,1-4,6H3/b12-7-,28-21+,31-27+,32-23+
InChIKeyCYHWBQFRSKYPOZ-REDMILNJSA-N
XLogP7.12
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide?
The IUPAC name of N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide (CID 143376478) is N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide.
What is the SMILES notation for N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide?
The canonical SMILES for N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide is C=C(/N=C(\C=C/C)C(/C)=C(/N=C(\C)N(CCC)CCC)c1ccc(F)cc1)NC1CCCC1.
What is the InChIKey of N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide?
The InChIKey is CYHWBQFRSKYPOZ-REDMILNJSA-N. The full InChI is InChI=1S/C28H41FN4/c1-7-12-27(31-22(5)30-26-13-10-11-14-26)21(4)28(24-15-17-25(29)18-16-24)32-23(6)33(19-8-2)20-9-3/h7,12,15-18,26,30H,5,8-11,13-14,19-20H2,1-4,6H3/b12-7-,28-21+,31-27+,32-23+.
What are the key properties of N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide?
N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide has a molecular weight of 452.66 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,3E,4Z)-3-[1-(cyclopentylamino)ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]-N,N-dipropylethanimidamide is sourced from PubChem (CID 143376478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).