N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide

C17H16BrClN2O2 — CID 17191558

IUPACN-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H16BrClN2O2/c1-11-3-2-4-12(9-11)17(23)20-8-7-16(22)21-15-6-5-13(18)10-14(15)19/h2-6,9-10H,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyLFGVWGBMORGSTL-UHFFFAOYSA-N
MW395.68 g/mol
LogP4.17
Rot. Bonds5

About N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide

N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide (PubChem CID 17191558) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
PubChem CID17191558
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC NameN-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H16BrClN2O2/c1-11-3-2-4-12(9-11)17(23)20-8-7-16(22)21-15-6-5-13(18)10-14(15)19/h2-6,9-10H,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyLFGVWGBMORGSTL-UHFFFAOYSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]benzamide
CID 26239604
4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
N-[2-(2-chloroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9411308
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
N-cyclohexyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]benzamide
CID 17191566
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191402
N-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-3-methylbenzamide
CID 26666234
3-bromo-N-[2-(2,4-dimethylanilino)-2-oxoethyl]benzamide
CID 26538678

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide (CID 17191558) is N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide?
The InChIKey is LFGVWGBMORGSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-11-3-2-4-12(9-11)17(23)20-8-7-16(22)21-15-6-5-13(18)10-14(15)19/h2-6,9-10H,7-8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide?
N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide has a molecular weight of 395.68 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 17191558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).