1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea

C26H35FN4O4 — CID 168927114

IUPAC1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+
InChIKeyLUPRHPVTVMWJED-WBSLIQCRSA-N
MW486.59 g/mol
LogP5.59
Rot. Bonds12

About 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea

1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea (PubChem CID 168927114) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea.

Molecular Properties

Compound Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
PubChem CID168927114
Molecular FormulaC26H35FN4O4
Molecular Weight486.59 g/mol
Exact Mass486.26
IUPAC Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+
InChIKeyLUPRHPVTVMWJED-WBSLIQCRSA-N
XLogP5.59
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
CID 168927518
3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
CID 168926823
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
CID 168927083
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
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
CID 168927256
2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide
CID 168927507
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844
N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
CID 168926885

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea (CID 168927114) is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea.
What is the SMILES notation for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The canonical SMILES for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea is C=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C.
What is the InChIKey of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The InChIKey is LUPRHPVTVMWJED-WBSLIQCRSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+.
What are the key properties of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea has a molecular weight of 486.59 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea is sourced from PubChem (CID 168927114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).