N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide

C18H19BrN2O2 — CID 108945836

IUPACN'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
SMILESCc1ccc(CNC(=O)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H19BrN2O2/c1-12-3-5-14(6-4-12)11-20-17(22)10-18(23)21-16-8-7-15(19)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKKSIAYFGGHKJDI-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.71
Rot. Bonds5

About N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide

N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide (PubChem CID 108945836) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
PubChem CID108945836
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC NameN'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
SMILESCc1ccc(CNC(=O)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H19BrN2O2/c1-12-3-5-14(6-4-12)11-20-17(22)10-18(23)21-16-8-7-15(19)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKKSIAYFGGHKJDI-UHFFFAOYSA-N
XLogP3.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
2-(4-bromophenyl)-N-(2,4-dimethylphenyl)acetamide
CID 2600129
N'-(4-bromo-2-methylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946965
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945667
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N'-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947053

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide?
The IUPAC name of N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide (CID 108945836) is N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide?
The canonical SMILES for N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide is Cc1ccc(CNC(=O)CC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide?
The InChIKey is KKSIAYFGGHKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12-3-5-14(6-4-12)11-20-17(22)10-18(23)21-16-8-7-15(19)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide?
N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide has a molecular weight of 375.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108945836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).