1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane

C32H43FN4O3 — CID 168927264

IUPAC1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESC=CCCOc1cc(F)c(C(=C)Nc2ccc(NC(=O)C3(C(=O)NCC(C)(C)C)CC3)cc2)c(/N=C/C)c1.CC
InChIInChI=1S/C30H37FN4O3.C2H6/c1-7-9-16-38-23-17-24(31)26(25(18-23)32-8-2)20(3)34-21-10-12-22(13-11-21)35-28(37)30(14-15-30)27(36)33-19-29(4,5)6;1-2/h7-8,10-13,17-18,34H,1,3,9,14-16,19H2,2,4-6H3,(H,33,36)(H,35,37);1-2H3/b32-8+;
InChIKeyYXVOWZHLFNHXHQ-ZXHNHOBYSA-N
MW550.72 g/mol
LogP7.49
Rot. Bonds12

About 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane

1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane (PubChem CID 168927264) has the molecular formula C32H43FN4O3 and a molecular weight of 550.72 g/mol. Its IUPAC name is 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane.

Molecular Properties

Compound Name1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane
PubChem CID168927264
Molecular FormulaC32H43FN4O3
Molecular Weight550.72 g/mol
Exact Mass550.33
IUPAC Name1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESC=CCCOc1cc(F)c(C(=C)Nc2ccc(NC(=O)C3(C(=O)NCC(C)(C)C)CC3)cc2)c(/N=C/C)c1.CC
InChIInChI=1S/C30H37FN4O3.C2H6/c1-7-9-16-38-23-17-24(31)26(25(18-23)32-8-2)20(3)34-21-10-12-22(13-11-21)35-28(37)30(14-15-30)27(36)33-19-29(4,5)6;1-2/h7-8,10-13,17-18,34H,1,3,9,14-16,19H2,2,4-6H3,(H,33,36)(H,35,37);1-2H3/b32-8+;
InChIKeyYXVOWZHLFNHXHQ-ZXHNHOBYSA-N
XLogP7.49
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
CID 168926823
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
CID 168927256
butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
CID 168927518
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
CID 168927083
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
1-N'-(4-fluorophenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970891
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187
1-N'-(4-ethylphenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970880

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane?
The IUPAC name of 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane (CID 168927264) is 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane.
What is the SMILES notation for 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane?
The canonical SMILES for 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane is C=CCCOc1cc(F)c(C(=C)Nc2ccc(NC(=O)C3(C(=O)NCC(C)(C)C)CC3)cc2)c(/N=C/C)c1.CC.
What is the InChIKey of 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane?
The InChIKey is YXVOWZHLFNHXHQ-ZXHNHOBYSA-N. The full InChI is InChI=1S/C30H37FN4O3.C2H6/c1-7-9-16-38-23-17-24(31)26(25(18-23)32-8-2)20(3)34-21-10-12-22(13-11-21)35-28(37)30(14-15-30)27(36)33-19-29(4,5)6;1-2/h7-8,10-13,17-18,34H,1,3,9,14-16,19H2,2,4-6H3,(H,33,36)(H,35,37);1-2H3/b32-8+;.
What are the key properties of 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane?
1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane has a molecular weight of 550.72 g/mol, XLogP of 7.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane is sourced from PubChem (CID 168927264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).