1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea

C17H20BrN3O2 — CID 144838970

IUPAC1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(=O)NN)c1COC(C)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O2/c1-11-4-3-5-16(20-17(22)21-19)15(11)10-23-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,19H2,1-2H3,(H2,20,21,22)
InChIKeyXWLMQLXEJNLBGC-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.03
Rot. Bonds5

About 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea

1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea (PubChem CID 144838970) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea
PubChem CID144838970
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(=O)NN)c1COC(C)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O2/c1-11-4-3-5-16(20-17(22)21-19)15(11)10-23-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,19H2,1-2H3,(H2,20,21,22)
InChIKeyXWLMQLXEJNLBGC-UHFFFAOYSA-N
XLogP4.03
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea?
The IUPAC name of 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea (CID 144838970) is 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea?
The canonical SMILES for 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea is Cc1cccc(NC(=O)NN)c1COC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea?
The InChIKey is XWLMQLXEJNLBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-11-4-3-5-16(20-17(22)21-19)15(11)10-23-12(2)13-6-8-14(18)9-7-13/h3-9,12H,10,19H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea?
1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea has a molecular weight of 378.27 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[1-(4-bromophenyl)ethoxymethyl]-3-methylphenyl]urea is sourced from PubChem (CID 144838970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).