methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate

C14H19BrN2O3 — CID 114890050

IUPACmethyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-12(14(19)20-3)17-11-5-4-9(15)7-10(11)13(16)18/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,18)
InChIKeyHUMHOERPOZFCEX-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.55
Rot. Bonds6

About methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate

methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate (PubChem CID 114890050) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
PubChem CID114890050
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-12(14(19)20-3)17-11-5-4-9(15)7-10(11)13(16)18/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,18)
InChIKeyHUMHOERPOZFCEX-UHFFFAOYSA-N
XLogP2.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate 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 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
CID 62006597
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 43231106
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-bromobenzamide
CID 114894172

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate (CID 114890050) is methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=O.
What is the InChIKey of methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate?
The InChIKey is HUMHOERPOZFCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)6-12(14(19)20-3)17-11-5-4-9(15)7-10(11)13(16)18/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,18).
What are the key properties of methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate?
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate has a molecular weight of 343.22 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate is sourced from PubChem (CID 114890050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).