1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea

C18H22BrN3O3 — CID 141452136

IUPAC1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea
SMILESCCOc1cc(CNC(=O)Nc2cccc(Br)c2)c(OCC)cc1N
InChIInChI=1S/C18H22BrN3O3/c1-3-24-16-10-15(20)17(25-4-2)8-12(16)11-21-18(23)22-14-7-5-6-13(19)9-14/h5-10H,3-4,11,20H2,1-2H3,(H2,21,22,23)
InChIKeyDRVQEZDTILPPDK-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.15
Rot. Bonds7

About 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea

1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea (PubChem CID 141452136) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea
PubChem CID141452136
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea
SMILESCCOc1cc(CNC(=O)Nc2cccc(Br)c2)c(OCC)cc1N
InChIInChI=1S/C18H22BrN3O3/c1-3-24-16-10-15(20)17(25-4-2)8-12(16)11-21-18(23)22-14-7-5-6-13(19)9-14/h5-10H,3-4,11,20H2,1-2H3,(H2,21,22,23)
InChIKeyDRVQEZDTILPPDK-UHFFFAOYSA-N
XLogP4.15
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 141452215
1-(3-bromophenyl)-3-(2,5-diethoxyphenyl)urea
CID 46859910
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211
1-(3-bromophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870224
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea (CID 141452136) is 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea is CCOc1cc(CNC(=O)Nc2cccc(Br)c2)c(OCC)cc1N.
What is the InChIKey of 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea?
The InChIKey is DRVQEZDTILPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-3-24-16-10-15(20)17(25-4-2)8-12(16)11-21-18(23)22-14-7-5-6-13(19)9-14/h5-10H,3-4,11,20H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea?
1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea has a molecular weight of 408.30 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 141452136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).