(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane

C29H50ClF4N3O2 — CID 155687524

IUPAC(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane
SMILESC=N/C(CC)=C(CC)\C(=N\Cc1ccccc1F)NCCl.CC.CC(F)(F)F.CCC=O.CCCOCCC
InChIInChI=1S/C16H21ClFN3.C6H14O.C3H6O.C2H3F3.C2H6/c1-4-13(15(5-2)19-3)16(21-11-17)20-10-12-8-6-7-9-14(12)18;1-3-5-7-6-4-2;1-2-3-4;1-2(3,4)5;1-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,21);3-6H2,1-2H3;3H,2H2,1H3;1H3;1-2H3/b15-13-;;;;
InChIKeyMWKSIRFULHPRTQ-AKSIIGIBSA-N
MW584.18 g/mol
LogP9.30
Rot. Bonds12

About (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane

(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane (PubChem CID 155687524) has the molecular formula C29H50ClF4N3O2 and a molecular weight of 584.18 g/mol. Its IUPAC name is (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane
PubChem CID155687524
Molecular FormulaC29H50ClF4N3O2
Molecular Weight584.18 g/mol
Exact Mass583.35
IUPAC Name(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane
SMILESC=N/C(CC)=C(CC)\C(=N\Cc1ccccc1F)NCCl.CC.CC(F)(F)F.CCC=O.CCCOCCC
InChIInChI=1S/C16H21ClFN3.C6H14O.C3H6O.C2H3F3.C2H6/c1-4-13(15(5-2)19-3)16(21-11-17)20-10-12-8-6-7-9-14(12)18;1-3-5-7-6-4-2;1-2-3-4;1-2(3,4)5;1-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,21);3-6H2,1-2H3;3H,2H2,1H3;1H3;1-2H3/b15-13-;;;;
InChIKeyMWKSIRFULHPRTQ-AKSIIGIBSA-N
XLogP9.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 59.30
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 (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane?
The IUPAC name of (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane (CID 155687524) is (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane.
What is the SMILES notation for (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane?
The canonical SMILES for (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane is C=N/C(CC)=C(CC)\C(=N\Cc1ccccc1F)NCCl.CC.CC(F)(F)F.CCC=O.CCCOCCC.
What is the InChIKey of (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane?
The InChIKey is MWKSIRFULHPRTQ-AKSIIGIBSA-N. The full InChI is InChI=1S/C16H21ClFN3.C6H14O.C3H6O.C2H3F3.C2H6/c1-4-13(15(5-2)19-3)16(21-11-17)20-10-12-8-6-7-9-14(12)18;1-3-5-7-6-4-2;1-2-3-4;1-2(3,4)5;1-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,21);3-6H2,1-2H3;3H,2H2,1H3;1H3;1-2H3/b15-13-;;;;.
What are the key properties of (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane?
(Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane has a molecular weight of 584.18 g/mol, XLogP of 9.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane is sourced from PubChem (CID 155687524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).