2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline

C32H36F2N4O — CID 177142430

IUPAC2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline
SMILES[H]/N=C(\C)c1cc(OC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cccc(F)c1
InChIInChI=1S/C32H36F2N4O/c1-21-8-5-6-11-30(21)37-32(22(2)18-23(3)33)38-16-14-27(15-17-38)39-28-12-13-31(29(20-28)24(4)35)36-26-10-7-9-25(34)19-26/h5-13,19-20,23,27,35-36H,2,14-18H2,1,3-4H3/b35-24+,37-32+
InChIKeyZNYYAXPJGJWWSU-QDIJWCMUSA-N
MW530.66 g/mol
LogP8.14
Rot. Bonds9

About 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline

2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline (PubChem CID 177142430) has the molecular formula C32H36F2N4O and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline.

Molecular Properties

Compound Name2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline
PubChem CID177142430
Molecular FormulaC32H36F2N4O
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline
SMILES[H]/N=C(\C)c1cc(OC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cccc(F)c1
InChIInChI=1S/C32H36F2N4O/c1-21-8-5-6-11-30(21)37-32(22(2)18-23(3)33)38-16-14-27(15-17-38)39-28-12-13-31(29(20-28)24(4)35)36-26-10-7-9-25(34)19-26/h5-13,19-20,23,27,35-36H,2,14-18H2,1,3-4H3/b35-24+,37-32+
InChIKeyZNYYAXPJGJWWSU-QDIJWCMUSA-N
XLogP8.14
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline?
The IUPAC name of 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline (CID 177142430) is 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline.
What is the SMILES notation for 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline?
The canonical SMILES for 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline is [H]/N=C(\C)c1cc(OC2CCN(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)ccc1Nc1cccc(F)c1.
What is the InChIKey of 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline?
The InChIKey is ZNYYAXPJGJWWSU-QDIJWCMUSA-N. The full InChI is InChI=1S/C32H36F2N4O/c1-21-8-5-6-11-30(21)37-32(22(2)18-23(3)33)38-16-14-27(15-17-38)39-28-12-13-31(29(20-28)24(4)35)36-26-10-7-9-25(34)19-26/h5-13,19-20,23,27,35-36H,2,14-18H2,1,3-4H3/b35-24+,37-32+.
What are the key properties of 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline?
2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline has a molecular weight of 530.66 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline is sourced from PubChem (CID 177142430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).