methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate

C14H19BrN2O3 — CID 24835085

IUPACmethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C(=O)c1cccc(Br)c1)N(C)C
InChIInChI=1S/C14H19BrN2O3/c1-10(14(19)20-4)9-17(16(2)3)13(18)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3
InChIKeyZDXBUOGIQWYFJF-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate

methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate (PubChem CID 24835085) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
PubChem CID24835085
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C(=O)c1cccc(Br)c1)N(C)C
InChIInChI=1S/C14H19BrN2O3/c1-10(14(19)20-4)9-17(16(2)3)13(18)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3
InChIKeyZDXBUOGIQWYFJF-UHFFFAOYSA-N
XLogP2.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate 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

3-bromo-N-methyl-N-(2-methylpropyl)benzamide
CID 43243440
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
3-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393941
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008265
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
3-bromo-N-butan-2-yl-N-(2-methoxyethyl)benzamide
CID 54946264
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate (CID 24835085) is methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate is COC(=O)C(C)CN(C(=O)c1cccc(Br)c1)N(C)C.
What is the InChIKey of methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate?
The InChIKey is ZDXBUOGIQWYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(14(19)20-4)9-17(16(2)3)13(18)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate?
methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate has a molecular weight of 343.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate is sourced from PubChem (CID 24835085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).