(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide

C34H53FN6O — CID 130255541

IUPAC(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide
SMILESCC/C(C)=C/N=C(N)/C(OC(C)C)=C(\C)N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)C(C)C)CC1
InChIInChI=1S/C34H53FN6O/c1-10-25(7)21-37-33(36)32(42-24(5)6)27(9)40-16-14-28(15-17-40)34-38-31(29-12-13-30(35)26(8)20-29)22-41(34)19-18-39(11-2)23(3)4/h12-13,20-24,28H,10-11,14-19H2,1-9H3,(H2,36,37)/b25-21+,32-27-
InChIKeyLJBXEFLPUGJSIO-UYSMGRELSA-N
MW580.84 g/mol
LogP7.23
Rot. Bonds13

About (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide

(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide (PubChem CID 130255541) has the molecular formula C34H53FN6O and a molecular weight of 580.84 g/mol. Its IUPAC name is (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide
PubChem CID130255541
Molecular FormulaC34H53FN6O
Molecular Weight580.84 g/mol
Exact Mass580.43
IUPAC Name(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide
SMILESCC/C(C)=C/N=C(N)/C(OC(C)C)=C(\C)N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)C(C)C)CC1
InChIInChI=1S/C34H53FN6O/c1-10-25(7)21-37-33(36)32(42-24(5)6)27(9)40-16-14-28(15-17-40)34-38-31(29-12-13-30(35)26(8)20-29)22-41(34)19-18-39(11-2)23(3)4/h12-13,20-24,28H,10-11,14-19H2,1-9H3,(H2,36,37)/b25-21+,32-27-
InChIKeyLJBXEFLPUGJSIO-UYSMGRELSA-N
XLogP7.23
TPSA71.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide?
The IUPAC name of (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide (CID 130255541) is (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide.
What is the SMILES notation for (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide?
The canonical SMILES for (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide is CC/C(C)=C/N=C(N)/C(OC(C)C)=C(\C)N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)C(C)C)CC1.
What is the InChIKey of (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide?
The InChIKey is LJBXEFLPUGJSIO-UYSMGRELSA-N. The full InChI is InChI=1S/C34H53FN6O/c1-10-25(7)21-37-33(36)32(42-24(5)6)27(9)40-16-14-28(15-17-40)34-38-31(29-12-13-30(35)26(8)20-29)22-41(34)19-18-39(11-2)23(3)4/h12-13,20-24,28H,10-11,14-19H2,1-9H3,(H2,36,37)/b25-21+,32-27-.
What are the key properties of (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide?
(Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide has a molecular weight of 580.84 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[1-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-N'-[(E)-2-methylbut-1-enyl]-2-propan-2-yloxybut-2-enimidamide is sourced from PubChem (CID 130255541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).