1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea

C16H16BrClN2O2 — CID 108880036

IUPAC1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
SMILESCC(NC(=O)NCc1ccccc1Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClN2O2/c1-11(22-14-8-6-13(18)7-9-14)20-16(21)19-10-12-4-2-3-5-15(12)17/h2-9,11H,10H2,1H3,(H2,19,20,21)
InChIKeyVLZZSAZYIYNZIZ-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.33
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea

1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea (PubChem CID 108880036) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
PubChem CID108880036
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC Name1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
SMILESCC(NC(=O)NCc1ccccc1Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClN2O2/c1-11(22-14-8-6-13(18)7-9-14)20-16(21)19-10-12-4-2-3-5-15(12)17/h2-9,11H,10H2,1H3,(H2,19,20,21)
InChIKeyVLZZSAZYIYNZIZ-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 86819558
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890
1-[2-(2-chlorophenyl)ethyl]-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871252
1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
CID 108879855
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172
N-[(2-bromophenyl)methylcarbamoyl]-2-chloroacetamide
CID 61414332
1-[(2-bromophenyl)methyl]-3-(5-chloro-2-pyridinyl)urea
CID 108898055
2-(2-bromophenyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 113099511
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea (CID 108880036) is 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea is CC(NC(=O)NCc1ccccc1Br)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea?
The InChIKey is VLZZSAZYIYNZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-11(22-14-8-6-13(18)7-9-14)20-16(21)19-10-12-4-2-3-5-15(12)17/h2-9,11H,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea?
1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea has a molecular weight of 383.67 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea is sourced from PubChem (CID 108880036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).