1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea

C21H28BrN3O2 — CID 86973334

IUPAC1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H28BrN3O2/c1-24(2)14-15-25(16-18-5-9-19(22)10-6-18)21(27)23-13-3-4-17-7-11-20(26)12-8-17/h5-12,26H,3-4,13-16H2,1-2H3,(H,23,27)
InChIKeyVACPGQSNLQPLPF-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.86
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea

1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 86973334) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID86973334
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H28BrN3O2/c1-24(2)14-15-25(16-18-5-9-19(22)10-6-18)21(27)23-13-3-4-17-7-11-20(26)12-8-17/h5-12,26H,3-4,13-16H2,1-2H3,(H,23,27)
InChIKeyVACPGQSNLQPLPF-UHFFFAOYSA-N
XLogP3.86
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 60577065
N-[(4-bromophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-(methylamino)acetamide
CID 120705145
3-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-prop-2-enylurea
CID 86802436
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
1-[[6-[2-(4-aminothiophen-3-yl)acetyl]-3-pyridinyl]methyl]-1-[2-(dimethylamino)ethyl]-3-(3-phenylpropyl)urea
CID 58208085
N-[2-(dimethylamino)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 11960750
3-(2-cyclopentylethyl)-1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912931
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 86862868
1-[1-(4-bromophenyl)cyclopropyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973251
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
5-bromo-N-[3-(4-hydroxyphenyl)propyl]-2-methoxybenzamide
CID 110611985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea (CID 86973334) is 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea is CN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is VACPGQSNLQPLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-24(2)14-15-25(16-18-5-9-19(22)10-6-18)21(27)23-13-3-4-17-7-11-20(26)12-8-17/h5-12,26H,3-4,13-16H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 434.38 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 86973334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).