N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide

C21H25ClN2O3 — CID 108962370

IUPACN-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H25ClN2O3/c1-14-11-17(18(27-5)12-16(14)22)23-19(25)21(2,3)20(26)24(4)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,23,25)
InChIKeyRLATYUSJHOSKHM-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.28
Rot. Bonds6

About N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide

N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide (PubChem CID 108962370) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide
PubChem CID108962370
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H25ClN2O3/c1-14-11-17(18(27-5)12-16(14)22)23-19(25)21(2,3)20(26)24(4)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,23,25)
InChIKeyRLATYUSJHOSKHM-UHFFFAOYSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963914
1-N'-benzyl-1-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108975623
N-benzyl-N'-(5-chloro-2-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108962321
2-[benzyl(ethyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 18084887
N'-benzyl-N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(2-hydroxyethyl)oxamide
CID 108523848
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967518
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 17427883
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 27249569
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 27203066
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-methyl-N'-phenyloxamide
CID 108521016
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide?
The IUPAC name of N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide (CID 108962370) is N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide?
The InChIKey is RLATYUSJHOSKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14-11-17(18(27-5)12-16(14)22)23-19(25)21(2,3)20(26)24(4)13-15-9-7-6-8-10-15/h6-12H,13H2,1-5H3,(H,23,25).
What are the key properties of N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide?
N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide has a molecular weight of 388.90 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(4-chloro-2-methoxy-5-methylphenyl)-N,2,2-trimethylpropanediamide is sourced from PubChem (CID 108962370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).