3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide

C13H16BrN3O2 — CID 107872231

IUPAC3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C13H16BrN3O2/c1-7-10(4-8(14)5-11(7)15)13(19)16-6-12(18)17-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyHJJXIDPSARNPBW-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.35
Rot. Bonds4

About 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide

3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 107872231) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID107872231
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C13H16BrN3O2/c1-7-10(4-8(14)5-11(7)15)13(19)16-6-12(18)17-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyHJJXIDPSARNPBW-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-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

3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
3-amino-5-bromo-N-(1-cyclobutylethyl)-2-methylbenzamide
CID 107873151
3-amino-5-bromo-2-methyl-N-(oxolan-3-yl)benzamide
CID 107872966
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-4-methylthiophene-2-carboxamide
CID 79929074
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
5-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705738
N-[2-(cyclopropylamino)-2-oxoethyl]-2-hydroxy-5-methylbenzamide
CID 43420144
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
3-amino-5-bromo-2-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 114011379
3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
CID 107872280
3-amino-5-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzamide
CID 107873217

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide (CID 107872231) is 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide is Cc1c(N)cc(Br)cc1C(=O)NCC(=O)NC1CC1.
What is the InChIKey of 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is HJJXIDPSARNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-10(4-8(14)5-11(7)15)13(19)16-6-12(18)17-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 326.19 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 107872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).