N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide

C22H27ClN2O2 — CID 108963251

IUPACN-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2/c1-4-25(16-18-9-6-5-7-10-18)21(27)22(2,3)20(26)24-14-13-17-11-8-12-19(23)15-17/h5-12,15H,4,13-14,16H2,1-3H3,(H,24,26)
InChIKeyDIRYKSSMUHOUOD-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.07
Rot. Bonds8

About N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide

N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide (PubChem CID 108963251) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide
PubChem CID108963251
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC NameN-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2/c1-4-25(16-18-9-6-5-7-10-18)21(27)22(2,3)20(26)24-14-13-17-11-8-12-19(23)15-17/h5-12,15H,4,13-14,16H2,1-3H3,(H,24,26)
InChIKeyDIRYKSSMUHOUOD-UHFFFAOYSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.07
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-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-(3-chlorophenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966965
N-benzyl-5-[2-(3-chlorophenyl)ethylamino]-N-ethylpyridine-2-carboxamide
CID 109190728
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide
CID 108962265
N-[2-(3-chlorophenyl)ethyl]-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959695
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
N-[2-(3-chlorophenyl)ethyl]-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962427
3-[2-(3-chlorophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901403
3-(4-acetylpiperazin-1-yl)-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108961228
N-(5-chloro-2-methylphenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966968

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide?
The IUPAC name of N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide (CID 108963251) is N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide is CCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide?
The InChIKey is DIRYKSSMUHOUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-4-25(16-18-9-6-5-7-10-18)21(27)22(2,3)20(26)24-14-13-17-11-8-12-19(23)15-17/h5-12,15H,4,13-14,16H2,1-3H3,(H,24,26).
What are the key properties of N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide?
N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide has a molecular weight of 386.92 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 108963251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).