[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid

C19H18BrNO3 — CID 87096157

IUPAC[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(C(=O)C(Br)c3ccccc3)cc2)CCC1
InChIInChI=1S/C19H18BrNO3/c20-16(13-5-2-1-3-6-13)17(22)14-7-9-15(10-8-14)19(11-4-12-19)21-18(23)24/h1-3,5-10,16,21H,4,11-12H2,(H,23,24)
InChIKeyCHTZVXFKFNSMLK-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.65
Rot. Bonds5

About [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid

[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid (PubChem CID 87096157) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid
PubChem CID87096157
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(C(=O)C(Br)c3ccccc3)cc2)CCC1
InChIInChI=1S/C19H18BrNO3/c20-16(13-5-2-1-3-6-13)17(22)14-7-9-15(10-8-14)19(11-4-12-19)21-18(23)24/h1-3,5-10,16,21H,4,11-12H2,(H,23,24)
InChIKeyCHTZVXFKFNSMLK-UHFFFAOYSA-N
XLogP4.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid 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

(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-hydroxy-2-phenyl-N-(1-phenylcyclobutyl)acetamide
CID 110883240
2-bromo-1-(4-iodophenyl)-2-phenylethanone
CID 14067171
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
2-bromo-3,3-dimethyl-N-(1-phenylcyclobutyl)butanamide
CID 12760544
N-[1-(4-fluorophenyl)cyclobutyl]-3-methylbenzamide
CID 110441487
(2R)-2-amino-N-(1-phenylcyclobutyl)propanamide
CID 119275385
(E)-N-(1-phenylcyclobutyl)but-2-enamide
CID 110478044
4-methylsulfinyl-N-(1-phenylcyclobutyl)benzamide
CID 51273167
2-methyl-3-(methylamino)-N-(1-phenylcyclobutyl)propanamide;hydrochloride
CID 119697180
2-[methyl(1-phenylethyl)amino]-N-(1-phenylcyclobutyl)acetamide
CID 60500149
2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide
CID 72856255

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid (CID 87096157) is [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(C(=O)C(Br)c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is CHTZVXFKFNSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c20-16(13-5-2-1-3-6-13)17(22)14-7-9-15(10-8-14)19(11-4-12-19)21-18(23)24/h1-3,5-10,16,21H,4,11-12H2,(H,23,24).
What are the key properties of [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 388.26 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 87096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).