acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane

C29H48ClF2N3O — CID 162762222

IUPACacetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane
SMILESC=NC(=N\Cc1cccc(C(C)(C)F)c1F)/C(CC)=C(/CCCCCCCC)NCCl.CC.CC=O
InChIInChI=1S/C25H38ClF2N3.C2H4O.C2H6/c1-6-8-9-10-11-12-16-22(31-18-26)20(7-2)24(29-5)30-17-19-14-13-15-21(23(19)27)25(3,4)28;1-2-3;1-2/h13-15,31H,5-12,16-18H2,1-4H3;2H,1H3;1-2H3/b22-20-,30-24-;;
InChIKeyOVIYYJPHDNDLOS-BHLGHUJKSA-N
MW528.17 g/mol
LogP9.06
Rot. Bonds14

About acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane

acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane (PubChem CID 162762222) has the molecular formula C29H48ClF2N3O and a molecular weight of 528.17 g/mol. Its IUPAC name is acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane.

Molecular Properties

Compound Nameacetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane
PubChem CID162762222
Molecular FormulaC29H48ClF2N3O
Molecular Weight528.17 g/mol
Exact Mass527.35
IUPAC Nameacetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane
SMILESC=NC(=N\Cc1cccc(C(C)(C)F)c1F)/C(CC)=C(/CCCCCCCC)NCCl.CC.CC=O
InChIInChI=1S/C25H38ClF2N3.C2H4O.C2H6/c1-6-8-9-10-11-12-16-22(31-18-26)20(7-2)24(29-5)30-17-19-14-13-15-21(23(19)27)25(3,4)28;1-2-3;1-2/h13-15,31H,5-12,16-18H2,1-4H3;2H,1H3;1-2H3/b22-20-,30-24-;;
InChIKeyOVIYYJPHDNDLOS-BHLGHUJKSA-N
XLogP9.06
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane?
The IUPAC name of acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane (CID 162762222) is acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane.
What is the SMILES notation for acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane?
The canonical SMILES for acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane is C=NC(=N\Cc1cccc(C(C)(C)F)c1F)/C(CC)=C(/CCCCCCCC)NCCl.CC.CC=O.
What is the InChIKey of acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane?
The InChIKey is OVIYYJPHDNDLOS-BHLGHUJKSA-N. The full InChI is InChI=1S/C25H38ClF2N3.C2H4O.C2H6/c1-6-8-9-10-11-12-16-22(31-18-26)20(7-2)24(29-5)30-17-19-14-13-15-21(23(19)27)25(3,4)28;1-2-3;1-2/h13-15,31H,5-12,16-18H2,1-4H3;2H,1H3;1-2H3/b22-20-,30-24-;;.
What are the key properties of acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane?
acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane has a molecular weight of 528.17 g/mol, XLogP of 9.06, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane is sourced from PubChem (CID 162762222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).