ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine

About ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine

ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine (PubChem CID 144554990) has the molecular formula C29H42FN5 and a molecular weight of 479.69 g/mol. Its IUPAC name is ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Name	ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine
PubChem CID	144554990
Molecular Formula	C29H42FN5
Molecular Weight	479.69 g/mol
Exact Mass	479.34
IUPAC Name	ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine
SMILES	C=C(C)/C=C(\N=C/C)N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1.CC
InChI	InChI=1S/C27H36FN5.C2H6/c1-4-29-26(18-21(2)3)32-14-10-22(11-15-32)27-30-25(23-8-7-9-24(28)19-23)20-33(27)17-16-31-12-5-6-13-31;1-2/h4,7-9,18-20,22H,2,5-6,10-17H2,1,3H3;1-2H3/b26-18+,29-4-;
InChIKey	LKLAEFABKPJXSB-HLAJZETESA-N
XLogP	6.50
TPSA	36.66 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine?

The IUPAC name of ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine (CID 144554990) is ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine.

What is the SMILES notation for ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine?

The canonical SMILES for ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine is C=C(C)/C=C(\N=C/C)N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1.CC.

What is the InChIKey of ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine?

The InChIKey is LKLAEFABKPJXSB-HLAJZETESA-N. The full InChI is InChI=1S/C27H36FN5.C2H6/c1-4-29-26(18-21(2)3)32-14-10-22(11-15-32)27-30-25(23-8-7-9-24(28)19-23)20-33(27)17-16-31-12-5-6-13-31;1-2/h4,7-9,18-20,22H,2,5-6,10-17H2,1,3H3;1-2H3/b26-18+,29-4-;.

What are the key properties of ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine?

ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine has a molecular weight of 479.69 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-N-[(1Z)-1-[4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-methylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 144554990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).