1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea

C18H23BrN2O — CID 108896079

IUPAC1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Br
InChIInChI=1S/C18H23BrN2O/c1-11-4-15(2-3-16(11)19)20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H2,20,21,22)
InChIKeyBZEFCSPIUBBMOB-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.85
Rot. Bonds2

About 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea

1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea (PubChem CID 108896079) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
PubChem CID108896079
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Br
InChIInChI=1S/C18H23BrN2O/c1-11-4-15(2-3-16(11)19)20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H2,20,21,22)
InChIKeyBZEFCSPIUBBMOB-UHFFFAOYSA-N
XLogP4.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)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

1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
CID 7536745
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
CID 78910053
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
N-[5-(1-adamantylcarbamoylamino)-2-pyridinyl]acetamide
CID 25225453
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(1-adamantyl)urea
CID 5296041

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea (CID 108896079) is 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea is Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Br.
What is the InChIKey of 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea?
The InChIKey is BZEFCSPIUBBMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O/c1-11-4-15(2-3-16(11)19)20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea?
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea has a molecular weight of 363.30 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea is sourced from PubChem (CID 108896079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).