1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

C23H30FN5O3 — CID 142996321

IUPAC1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESC=C(c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OCCN(C)C)N(C)/N=C\CC
InChIInChI=1S/C23H30FN5O3/c1-6-11-25-29(5)16(2)19-15-18(8-10-22(19)32-13-12-28(3)4)26-23(31)27-20-9-7-17(24)14-21(20)30/h7-11,14-15,30H,2,6,12-13H2,1,3-5H3,(H2,26,27,31)/b25-11-
InChIKeyHSOVZLIXFOLJNO-GATIEOLUSA-N
MW443.52 g/mol
LogP4.41
Rot. Bonds10

About 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (PubChem CID 142996321) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
PubChem CID142996321
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESC=C(c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OCCN(C)C)N(C)/N=C\CC
InChIInChI=1S/C23H30FN5O3/c1-6-11-25-29(5)16(2)19-15-18(8-10-22(19)32-13-12-28(3)4)26-23(31)27-20-9-7-17(24)14-21(20)30/h7-11,14-15,30H,2,6,12-13H2,1,3-5H3,(H2,26,27,31)/b25-11-
InChIKeyHSOVZLIXFOLJNO-GATIEOLUSA-N
XLogP4.41
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea
CID 142996312
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
CID 143265421
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86964000
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
CID 54446553
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(2,4-difluorophenyl)propanamide
CID 46631679
2-[2-(dimethylamino)ethoxy]-N-(3-methylphenyl)benzamide
CID 86991936
(2R)-2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 119862046
N-(4-chloro-3-fluoroiodanuidylphenyl)-2-[2-(dimethylamino)ethoxy]benzamide
CID 163510336

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (CID 142996321) is 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is C=C(c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OCCN(C)C)N(C)/N=C\CC.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The InChIKey is HSOVZLIXFOLJNO-GATIEOLUSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-6-11-25-29(5)16(2)19-15-18(8-10-22(19)32-13-12-28(3)4)26-23(31)27-20-9-7-17(24)14-21(20)30/h7-11,14-15,30H,2,6,12-13H2,1,3-5H3,(H2,26,27,31)/b25-11-.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea has a molecular weight of 443.52 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is sourced from PubChem (CID 142996321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).