1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea

C18H20BrClN2O3 — CID 155002765

IUPAC1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCl)c2ccc(Br)c(OC)c2)c1
InChIInChI=1S/C18H20BrClN2O3/c1-24-15-5-3-4-13(10-15)12-21-18(23)22(9-8-20)14-6-7-16(19)17(11-14)25-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyHURXTDHKXMNMLC-UHFFFAOYSA-N
MW427.73 g/mol
LogP4.42
Rot. Bonds7

About 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea

1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 155002765) has the molecular formula C18H20BrClN2O3 and a molecular weight of 427.73 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID155002765
Molecular FormulaC18H20BrClN2O3
Molecular Weight427.73 g/mol
Exact Mass426.03
IUPAC Name1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCl)c2ccc(Br)c(OC)c2)c1
InChIInChI=1S/C18H20BrClN2O3/c1-24-15-5-3-4-13(10-15)12-21-18(23)22(9-8-20)14-6-7-16(19)17(11-14)25-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyHURXTDHKXMNMLC-UHFFFAOYSA-N
XLogP4.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 121473200
1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 71654971
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
CID 54910960
2-bromo-6-chloro-N-[(3-methoxyphenyl)methyl]benzamide
CID 86296545
5-chloro-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088202
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
5-bromo-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 2539105
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
3-bromo-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 106544075

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea (CID 155002765) is 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N(CCCl)c2ccc(Br)c(OC)c2)c1.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is HURXTDHKXMNMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O3/c1-24-15-5-3-4-13(10-15)12-21-18(23)22(9-8-20)14-6-7-16(19)17(11-14)25-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 427.73 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 155002765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).