methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate

C27H36F3N3O2 — CID 156843937

IUPACmethyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)CN(C)c1ccccc1)OC)=C(C)CC
InChIInChI=1S/C27H36F3N3O2/c1-7-13-21(17-22(14-8-2)27(28,29)30)26(20(4)9-3)32-25(35-6)18-31-24(34)19-33(5)23-15-11-10-12-16-23/h7,10-17H,8-9,18-19H2,1-6H3,(H,31,34)/b13-7-,21-17+,22-14-,26-20?,32-25-
InChIKeyROSLYSQLDPZGDW-BDENWQAPSA-N
MW491.60 g/mol
LogP6.37
Rot. Bonds11

About methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate

methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate (PubChem CID 156843937) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate
PubChem CID156843937
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Namemethyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)CN(C)c1ccccc1)OC)=C(C)CC
InChIInChI=1S/C27H36F3N3O2/c1-7-13-21(17-22(14-8-2)27(28,29)30)26(20(4)9-3)32-25(35-6)18-31-24(34)19-33(5)23-15-11-10-12-16-23/h7,10-17H,8-9,18-19H2,1-6H3,(H,31,34)/b13-7-,21-17+,22-14-,26-20?,32-25-
InChIKeyROSLYSQLDPZGDW-BDENWQAPSA-N
XLogP6.37
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate with MolForge

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Related Compounds

ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate
CID 155718555
N-[2-(dimethylamino)ethyl]-2-(N-methylanilino)acetamide
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2-(N-methylanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
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1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 169262962
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
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N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-2-(N-methylanilino)acetamide
CID 171978970
(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine;(E,4Z)-4-[(6E)-6-butylidenecyclohexa-2,4-dien-1-ylidene]but-2-en-2-ol
CID 178040337
N-ethyl-2-[ethyl-[2-(N-methylanilino)acetyl]amino]acetamide
CID 47117762
N-(3-methoxyphenyl)-2-(N-methylanilino)acetamide
CID 8689446
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene
CID 178040381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate?
The IUPAC name of methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate (CID 156843937) is methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate.
What is the SMILES notation for methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate?
The canonical SMILES for methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)CN(C)c1ccccc1)OC)=C(C)CC.
What is the InChIKey of methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate?
The InChIKey is ROSLYSQLDPZGDW-BDENWQAPSA-N. The full InChI is InChI=1S/C27H36F3N3O2/c1-7-13-21(17-22(14-8-2)27(28,29)30)26(20(4)9-3)32-25(35-6)18-31-24(34)19-33(5)23-15-11-10-12-16-23/h7,10-17H,8-9,18-19H2,1-6H3,(H,31,34)/b13-7-,21-17+,22-14-,26-20?,32-25-.
What are the key properties of methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate?
methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate has a molecular weight of 491.60 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate is sourced from PubChem (CID 156843937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).