N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide

C21H25ClN2O2 — CID 108962265

IUPACN-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O2/c1-21(2,20(26)24(3)15-17-7-5-4-6-8-17)19(25)23-14-13-16-9-11-18(22)12-10-16/h4-12H,13-15H2,1-3H3,(H,23,25)
InChIKeyVDAJNAFPMDZKFC-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.68
Rot. Bonds7

About N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide

N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide (PubChem CID 108962265) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide
PubChem CID108962265
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC NameN-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O2/c1-21(2,20(26)24(3)15-17-7-5-4-6-8-17)19(25)23-14-13-16-9-11-18(22)12-10-16/h4-12H,13-15H2,1-3H3,(H,23,25)
InChIKeyVDAJNAFPMDZKFC-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035
N-benzyl-N'-(5-chloro-2-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108962321
N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide
CID 108963251
N-benzyl-N-ethyl-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963223
N-[2-(3-chlorophenyl)ethyl]-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108966948
N-[2-(4-chlorophenyl)ethyl]-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965063
N-(3,5-dichlorophenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963911
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963909
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957620
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108964180

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide?
The IUPAC name of N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide (CID 108962265) is N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide is CN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide?
The InChIKey is VDAJNAFPMDZKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-21(2,20(26)24(3)15-17-7-5-4-6-8-17)19(25)23-14-13-16-9-11-18(22)12-10-16/h4-12H,13-15H2,1-3H3,(H,23,25).
What are the key properties of N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide?
N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide has a molecular weight of 372.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide is sourced from PubChem (CID 108962265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).