1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea

C30H42FN5O3 — CID 168927083

IUPAC1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C
InChIInChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+
InChIKeyQVHYGVKGRIVEBI-LNMUSBCZSA-N
MW539.70 g/mol
LogP6.48
Rot. Bonds17

About 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea

1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea (PubChem CID 168927083) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
PubChem CID168927083
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C
InChIInChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+
InChIKeyQVHYGVKGRIVEBI-LNMUSBCZSA-N
XLogP6.48
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea
CID 168927492
1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
CID 168927256
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
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-(oxolan-2-ylmethoxy)acetamide
CID 168926953
2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide
CID 168927507
1-[2-(3,4-difluorophenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 112976375
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea (CID 168927083) is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea.
What is the SMILES notation for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The canonical SMILES for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea is C=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C.
What is the InChIKey of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The InChIKey is QVHYGVKGRIVEBI-LNMUSBCZSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+.
What are the key properties of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea has a molecular weight of 539.70 g/mol, XLogP of 6.48, 17 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-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea is sourced from PubChem (CID 168927083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).