N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide

C18H21BrN2O3 — CID 109039288

IUPACN-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccc(C)c(Br)c2)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-12-4-5-14(10-15(12)19)21-18(22)8-9-20-13-6-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyWQTQQJSYVLURIU-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.22
Rot. Bonds7

About N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide

N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide (PubChem CID 109039288) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
PubChem CID109039288
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC NameN-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccc(C)c(Br)c2)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-12-4-5-14(10-15(12)19)21-18(22)8-9-20-13-6-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyWQTQQJSYVLURIU-UHFFFAOYSA-N
XLogP4.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluoroanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040581
N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109040606
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482
N-(3-acetamidophenyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109039324
N-(3-acetylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109040586
N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47076752
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
3-(5-chloro-2-methylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109038452
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide (CID 109039288) is N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide is COc1ccc(NCCC(=O)Nc2ccc(C)c(Br)c2)cc1OC.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The InChIKey is WQTQQJSYVLURIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-12-4-5-14(10-15(12)19)21-18(22)8-9-20-13-6-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22).
What are the key properties of N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide has a molecular weight of 393.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 109039288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).