methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate

C21H18BrNO3 — CID 134015803

IUPACmethyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO3/c1-26-20(24)13-19(15-8-10-18(22)11-9-15)23-21(25)17-7-6-14-4-2-3-5-16(14)12-17/h2-12,19H,13H2,1H3,(H,23,25)
InChIKeyBRQJBTOTWBFEPK-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate

methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate (PubChem CID 134015803) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
PubChem CID134015803
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO3/c1-26-20(24)13-19(15-8-10-18(22)11-9-15)23-21(25)17-7-6-14-4-2-3-5-16(14)12-17/h2-12,19H,13H2,1H3,(H,23,25)
InChIKeyBRQJBTOTWBFEPK-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate 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 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
CID 55761802
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68860273
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate (CID 134015803) is methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate is COC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate?
The InChIKey is BRQJBTOTWBFEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-26-20(24)13-19(15-8-10-18(22)11-9-15)23-21(25)17-7-6-14-4-2-3-5-16(14)12-17/h2-12,19H,13H2,1H3,(H,23,25).
What are the key properties of methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate?
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate has a molecular weight of 412.28 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate is sourced from PubChem (CID 134015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).