3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide

C12H14BrN3O3 — CID 24878987

IUPAC3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide
SMILESCc1c(NC(=O)C(C)Br)cccc1C(=O)NC(N)=O
InChIInChI=1S/C12H14BrN3O3/c1-6-8(11(18)16-12(14)19)4-3-5-9(6)15-10(17)7(2)13/h3-5,7H,1-2H3,(H,15,17)(H3,14,16,18,19)
InChIKeyKVQYYLMPDFQGMP-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.53
Rot. Bonds3

About 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide

3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide (PubChem CID 24878987) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide.

Molecular Properties

Compound Name3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide
PubChem CID24878987
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide
SMILESCc1c(NC(=O)C(C)Br)cccc1C(=O)NC(N)=O
InChIInChI=1S/C12H14BrN3O3/c1-6-8(11(18)16-12(14)19)4-3-5-9(6)15-10(17)7(2)13/h3-5,7H,1-2H3,(H,15,17)(H3,14,16,18,19)
InChIKeyKVQYYLMPDFQGMP-UHFFFAOYSA-N
XLogP1.53
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide 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

N-carbamoyl-3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 24878934
2-(2-bromopropanoylamino)benzamide
CID 14588064
3-[[(2R)-2-aminopropanoyl]amino]-N,2-dimethylbenzamide
CID 54996136
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide
CID 55110621
2-methyl-3-(propan-2-ylamino)benzamide
CID 43694179
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide?
The IUPAC name of 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide (CID 24878987) is 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide.
What is the SMILES notation for 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide?
The canonical SMILES for 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide is Cc1c(NC(=O)C(C)Br)cccc1C(=O)NC(N)=O.
What is the InChIKey of 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide?
The InChIKey is KVQYYLMPDFQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-6-8(11(18)16-12(14)19)4-3-5-9(6)15-10(17)7(2)13/h3-5,7H,1-2H3,(H,15,17)(H3,14,16,18,19).
What are the key properties of 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide?
3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide has a molecular weight of 328.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropanoylamino)-N-carbamoyl-2-methylbenzamide is sourced from PubChem (CID 24878987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).