1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea

C16H16BrN3O4 — CID 17388380

IUPAC1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea
SMILESO=C(CCc1ccc(O)c(O)c1)NNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O4/c17-11-3-5-12(6-4-11)18-16(24)20-19-15(23)8-2-10-1-7-13(21)14(22)9-10/h1,3-7,9,21-22H,2,8H2,(H,19,23)(H2,18,20,24)
InChIKeyITVBUNUFIBWAJJ-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea

1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea (PubChem CID 17388380) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea
PubChem CID17388380
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea
SMILESO=C(CCc1ccc(O)c(O)c1)NNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O4/c17-11-3-5-12(6-4-11)18-16(24)20-19-15(23)8-2-10-1-7-13(21)14(22)9-10/h1,3-7,9,21-22H,2,8H2,(H,19,23)(H2,18,20,24)
InChIKeyITVBUNUFIBWAJJ-UHFFFAOYSA-N
XLogP2.65
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(3-phenylpropanoylamino)urea
CID 24818621
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
3-(3-ethyl-4-hydroxyphenyl)-N'-[3-(3-ethyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 139673631
N-(4-bromophenyl)-3-(3-chlorophenyl)propanamide
CID 1407353
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
N-(4-acetamidophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199133
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
CID 142837694
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea (CID 17388380) is 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea is O=C(CCc1ccc(O)c(O)c1)NNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea?
The InChIKey is ITVBUNUFIBWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c17-11-3-5-12(6-4-11)18-16(24)20-19-15(23)8-2-10-1-7-13(21)14(22)9-10/h1,3-7,9,21-22H,2,8H2,(H,19,23)(H2,18,20,24).
What are the key properties of 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea?
1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea has a molecular weight of 394.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(3,4-dihydroxyphenyl)propanoylamino]urea is sourced from PubChem (CID 17388380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).