1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea

C19H22BrN3O — CID 108992513

IUPAC1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-5-10-18(17(20)13-14)22-19(24)21-15-6-8-16(9-7-15)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,24)
InChIKeyFLAJDIXSRYDUCS-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.39
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea

1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 108992513) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
PubChem CID108992513
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-5-10-18(17(20)13-14)22-19(24)21-15-6-8-16(9-7-15)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,24)
InChIKeyFLAJDIXSRYDUCS-UHFFFAOYSA-N
XLogP5.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 33163479
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992487
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108991373
1-(4-acetylphenyl)-3-(2-bromo-4-methylphenyl)urea
CID 61345655
methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
CID 108992383
N'-(2-hydroxy-5-methylphenyl)-N-(4-piperidin-1-ylphenyl)oxamide
CID 108522705
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
1-(3,5-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992520
1-(4-amino-2-bromophenyl)-3-(4-methylphenyl)urea
CID 43551396
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea (CID 108992513) is 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is FLAJDIXSRYDUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-14-5-10-18(17(20)13-14)22-19(24)21-15-6-8-16(9-7-15)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea?
1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 388.31 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 108992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).