acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane

C29H47ClF3N3O2 — CID 155687505

IUPACacetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane
SMILESC=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl.CC.CC=O
InChIInChI=1S/C25H37ClF3N3O.C2H4O.C2H6/c1-6-14-33-15-9-8-13-22(32-17-26)20(7-2)24(30-5)31-16-19-11-10-12-21(23(19)27)25(28,29)18(3)4;1-2-3;1-2/h10-12,18,32H,5-9,13-17H2,1-4H3;2H,1H3;1-2H3/b22-20-,31-24-;;
InChIKeyZIHUBYCKMYQNDJ-JQFZGTPCSA-N
MW562.16 g/mol
LogP8.45
Rot. Bonds15

About acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane

acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane (PubChem CID 155687505) has the molecular formula C29H47ClF3N3O2 and a molecular weight of 562.16 g/mol. Its IUPAC name is acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane.

Molecular Properties

Compound Nameacetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane
PubChem CID155687505
Molecular FormulaC29H47ClF3N3O2
Molecular Weight562.16 g/mol
Exact Mass561.33
IUPAC Nameacetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane
SMILESC=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl.CC.CC=O
InChIInChI=1S/C25H37ClF3N3O.C2H4O.C2H6/c1-6-14-33-15-9-8-13-22(32-17-26)20(7-2)24(30-5)31-16-19-11-10-12-21(23(19)27)25(28,29)18(3)4;1-2-3;1-2/h10-12,18,32H,5-9,13-17H2,1-4H3;2H,1H3;1-2H3/b22-20-,31-24-;;
InChIKeyZIHUBYCKMYQNDJ-JQFZGTPCSA-N
XLogP8.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane?
The IUPAC name of acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane (CID 155687505) is acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane.
What is the SMILES notation for acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane?
The canonical SMILES for acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane is C=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl.CC.CC=O.
What is the InChIKey of acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane?
The InChIKey is ZIHUBYCKMYQNDJ-JQFZGTPCSA-N. The full InChI is InChI=1S/C25H37ClF3N3O.C2H4O.C2H6/c1-6-14-33-15-9-8-13-22(32-17-26)20(7-2)24(30-5)31-16-19-11-10-12-21(23(19)27)25(28,29)18(3)4;1-2-3;1-2/h10-12,18,32H,5-9,13-17H2,1-4H3;2H,1H3;1-2H3/b22-20-,31-24-;;.
What are the key properties of acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane?
acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane has a molecular weight of 562.16 g/mol, XLogP of 8.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane is sourced from PubChem (CID 155687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).