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

C25H37ClF3N3O — CID 155687506

IUPAC(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide
SMILESC=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl
InChIInChI=1S/C25H37ClF3N3O/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/h10-12,18,32H,5-9,13-17H2,1-4H3/b22-20-,31-24-
InChIKeyFSMHGGDAFUYKLC-RDYUZNEVSA-N
MW488.04 g/mol
LogP7.22
Rot. Bonds15

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

(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide (PubChem CID 155687506) has the molecular formula C25H37ClF3N3O and a molecular weight of 488.04 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide
PubChem CID155687506
Molecular FormulaC25H37ClF3N3O
Molecular Weight488.04 g/mol
Exact Mass487.26
IUPAC Name(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide
SMILESC=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl
InChIInChI=1S/C25H37ClF3N3O/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/h10-12,18,32H,5-9,13-17H2,1-4H3/b22-20-,31-24-
InChIKeyFSMHGGDAFUYKLC-RDYUZNEVSA-N
XLogP7.22
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide?
The IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide (CID 155687506) is (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide.
What is the SMILES notation for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide?
The canonical SMILES for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide is C=NC(=N\Cc1cccc(C(F)(F)C(C)C)c1F)/C(CC)=C(/CCCCOCCC)NCCl.
What is the InChIKey of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide?
The InChIKey is FSMHGGDAFUYKLC-RDYUZNEVSA-N. The full InChI is InChI=1S/C25H37ClF3N3O/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/h10-12,18,32H,5-9,13-17H2,1-4H3/b22-20-,31-24-.
What are the key properties of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide?
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide has a molecular weight of 488.04 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide is sourced from PubChem (CID 155687506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).