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

C19H22BrClN2O2 — CID 121473200

IUPAC1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCCc1cc(N(CCCl)C(=O)NCc2cccc(OC)c2)ccc1Br
InChIInChI=1S/C19H22BrClN2O2/c1-3-15-12-16(7-8-18(15)20)23(10-9-21)19(24)22-13-14-5-4-6-17(11-14)25-2/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,24)
InChIKeyZFRQKSSARXFRCG-UHFFFAOYSA-N
MW425.75 g/mol
LogP4.98
Rot. Bonds7

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

1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 121473200) has the molecular formula C19H22BrClN2O2 and a molecular weight of 425.75 g/mol. Its IUPAC name is 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID121473200
Molecular FormulaC19H22BrClN2O2
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Name1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCCc1cc(N(CCCl)C(=O)NCc2cccc(OC)c2)ccc1Br
InChIInChI=1S/C19H22BrClN2O2/c1-3-15-12-16(7-8-18(15)20)23(10-9-21)19(24)22-13-14-5-4-6-17(11-14)25-2/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,24)
InChIKeyZFRQKSSARXFRCG-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 155002765
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
N-(2-chloroethyl)-N-ethyl-2-(3-methoxyphenyl)acetamide
CID 63395047
N-(5-chloropentyl)-2-(3-methoxyphenyl)acetamide
CID 107321415
2-bromo-6-chloro-N-[(3-methoxyphenyl)methyl]benzamide
CID 86296545
1-ethyl-3-[(3-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]urea
CID 86984495
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea (CID 121473200) is 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea is CCc1cc(N(CCCl)C(=O)NCc2cccc(OC)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is ZFRQKSSARXFRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O2/c1-3-15-12-16(7-8-18(15)20)23(10-9-21)19(24)22-13-14-5-4-6-17(11-14)25-2/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,24).
What are the key properties of 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea?
1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 425.75 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 121473200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).