(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal

C19H23F2N3O3 — CID 144851545

IUPAC(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal
SMILESCNCC(CC=O)c1ccc(OC)cc1.NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H17NO2.C7H6F2N2O/c1-13-9-11(7-8-14)10-3-5-12(15-2)6-4-10;8-5-2-1-4(3-6(5)9)11-7(10)12/h3-6,8,11,13H,7,9H2,1-2H3;1-3H,(H3,10,11,12)
InChIKeyWYTBZWJIJMTQMB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.04
Rot. Bonds7

About (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal

(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal (PubChem CID 144851545) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal.

Molecular Properties

Compound Name(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal
PubChem CID144851545
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal
SMILESCNCC(CC=O)c1ccc(OC)cc1.NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H17NO2.C7H6F2N2O/c1-13-9-11(7-8-14)10-3-5-12(15-2)6-4-10;8-5-2-1-4(3-6(5)9)11-7(10)12/h3-6,8,11,13H,7,9H2,1-2H3;1-3H,(H3,10,11,12)
InChIKeyWYTBZWJIJMTQMB-UHFFFAOYSA-N
XLogP3.04
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 86992863
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952883
N-(3,4-difluorophenyl)-N'-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]oxamide
CID 97000116
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 9376391
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 2657158
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72691924
[3-[1-(4-methoxyphenyl)ethylamino]phenyl]urea
CID 43744617
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)carbamothioylamino]acetamide
CID 8682019
2-[2-(3,4-difluoroanilino)-2-oxoethoxy]-4-methoxybenzamide
CID 18085786

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal?
The IUPAC name of (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal (CID 144851545) is (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal.
What is the SMILES notation for (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal?
The canonical SMILES for (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal is CNCC(CC=O)c1ccc(OC)cc1.NC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal?
The InChIKey is WYTBZWJIJMTQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C7H6F2N2O/c1-13-9-11(7-8-14)10-3-5-12(15-2)6-4-10;8-5-2-1-4(3-6(5)9)11-7(10)12/h3-6,8,11,13H,7,9H2,1-2H3;1-3H,(H3,10,11,12).
What are the key properties of (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal?
(3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal has a molecular weight of 379.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)urea;3-(4-methoxyphenyl)-4-(methylamino)butanal is sourced from PubChem (CID 144851545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).