1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea

C17H17BrN2O3 — CID 21435486

IUPAC1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C17H17BrN2O3/c1-19-17(22)20-14-9-13(15(21)10-18)7-8-16(14)23-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20,22)
InChIKeyKNJIMDNAIVWNMT-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.59
Rot. Bonds6

About 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea

1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea (PubChem CID 21435486) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
PubChem CID21435486
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C17H17BrN2O3/c1-19-17(22)20-14-9-13(15(21)10-18)7-8-16(14)23-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20,22)
InChIKeyKNJIMDNAIVWNMT-UHFFFAOYSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
CID 18615102
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
1-methyl-3-[5-[2-[2-phenylethyl(propyl)amino]ethyl]-2-phenylmethoxyphenyl]urea
CID 57124072
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
CID 54410248
[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
CID 125287928
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea?
The IUPAC name of 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea (CID 21435486) is 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea.
What is the SMILES notation for 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea?
The canonical SMILES for 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea is CNC(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea?
The InChIKey is KNJIMDNAIVWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-19-17(22)20-14-9-13(15(21)10-18)7-8-16(14)23-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea?
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea has a molecular weight of 377.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea is sourced from PubChem (CID 21435486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).