N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide

C17H16BrClN2O2 — CID 108946659

IUPACN'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide
SMILESCc1cc(NC(=O)CC(=O)NCc2ccccc2Cl)ccc1Br
InChIInChI=1S/C17H16BrClN2O2/c1-11-8-13(6-7-14(11)18)21-17(23)9-16(22)20-10-12-4-2-3-5-15(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyOGOJIZVMHNGHFO-UHFFFAOYSA-N
MW395.68 g/mol
LogP4.06
Rot. Bonds5

About N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide

N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide (PubChem CID 108946659) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide
PubChem CID108946659
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide
SMILESCc1cc(NC(=O)CC(=O)NCc2ccccc2Cl)ccc1Br
InChIInChI=1S/C17H16BrClN2O2/c1-11-8-13(6-7-14(11)18)21-17(23)9-16(22)20-10-12-4-2-3-5-15(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyOGOJIZVMHNGHFO-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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

N-[(2-chlorophenyl)methyl]-N'-(3,4-dimethylphenyl)propanediamide
CID 108946594
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 113000611
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222
N-[(2-chlorophenyl)methyl]-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108946631
N-(4-bromo-3-methylphenyl)-2-(2,4-dichlorophenyl)acetamide
CID 7959233
N-(4-bromo-3-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996610
N-(4-bromo-3-methylphenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498956
N-[(2-chlorophenyl)methyl]-N'-(2,3-dimethylphenyl)propanediamide
CID 108946597
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897435
N'-(3-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945423
N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide
CID 108941323
N-(4-bromo-3-methylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 27221148

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide (CID 108946659) is N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide is Cc1cc(NC(=O)CC(=O)NCc2ccccc2Cl)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide?
The InChIKey is OGOJIZVMHNGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-11-8-13(6-7-14(11)18)21-17(23)9-16(22)20-10-12-4-2-3-5-15(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide?
N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide has a molecular weight of 395.68 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide is sourced from PubChem (CID 108946659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).