1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea

C20H22F2N4O2 — CID 142996283

IUPAC1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea
SMILESC=NN(C(=C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1OC)C(C)C
InChIInChI=1S/C20H22F2N4O2/c1-12(2)26(23-4)13(3)16-10-14(7-9-19(16)28-5)24-20(27)25-15-6-8-17(21)18(22)11-15/h6-12H,3-4H2,1-2,5H3,(H2,24,25,27)
InChIKeyHZJDWQRFHCAZJT-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.91
Rot. Bonds7

About 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea

1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea (PubChem CID 142996283) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea
PubChem CID142996283
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea
SMILESC=NN(C(=C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1OC)C(C)C
InChIInChI=1S/C20H22F2N4O2/c1-12(2)26(23-4)13(3)16-10-14(7-9-19(16)28-5)24-20(27)25-15-6-8-17(21)18(22)11-15/h6-12H,3-4H2,1-2,5H3,(H2,24,25,27)
InChIKeyHZJDWQRFHCAZJT-UHFFFAOYSA-N
XLogP4.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-methoxy-5-methylbenzamide
CID 9210303
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216738
1-(3,4-difluorophenyl)-3-[3-(4-fluoro-1H-pyrazol-5-yl)-4-methoxyphenyl]urea
CID 137492820
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-difluorophenyl)urea
CID 54161267
N-(3,4-difluorophenyl)-2-methoxy-5-(3-methylbutan-2-ylsulfamoyl)benzamide
CID 118677106
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
N-(3,4-difluorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51159004
1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
CID 142996291
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 166962849
methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
CID 10119979

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea (CID 142996283) is 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea is C=NN(C(=C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1OC)C(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea?
The InChIKey is HZJDWQRFHCAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-12(2)26(23-4)13(3)16-10-14(7-9-19(16)28-5)24-20(27)25-15-6-8-17(21)18(22)11-15/h6-12H,3-4H2,1-2,5H3,(H2,24,25,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea?
1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea has a molecular weight of 388.42 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-methoxy-3-[1-[(methylideneamino)-propan-2-ylamino]ethenyl]phenyl]urea is sourced from PubChem (CID 142996283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).