2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide

C18H17Cl2N3O — CID 52732261

IUPAC2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C18H17Cl2N3O/c1-12(16-8-5-14(19)9-17(16)20)23(2)18(24)11-22-15-6-3-13(10-21)4-7-15/h3-9,12,22H,11H2,1-2H3/t12-/m0/s1
InChIKeyMWTZTZLZTCQRPR-LBPRGKRZSA-N
MW362.26 g/mol
LogP4.50
Rot. Bonds5

About 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide

2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide (PubChem CID 52732261) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
PubChem CID52732261
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C18H17Cl2N3O/c1-12(16-8-5-14(19)9-17(16)20)23(2)18(24)11-22-15-6-3-13(10-21)4-7-15/h3-9,12,22H,11H2,1-2H3/t12-/m0/s1
InChIKeyMWTZTZLZTCQRPR-LBPRGKRZSA-N
XLogP4.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
2-(4-Benzyl-1-piperazinyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 1206470
N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 237729
N-(3-chloro-4-cyanophenyl)-2-pyrrolidin-1-ylacetamide
CID 2463687
N-(3,5-dichlorophenyl)-2-(dimethylamino)-2-phenylacetamide
CID 3450156
N-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-phenylacetamide
CID 4324124
N-(3,5-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]-2-phenylacetamide
CID 4880486
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6466542
(R)-N2-(4-Chlorobenzyl)-N1-(4-cyanophenyl)-N2-methylpyrrolidine-1,2-dicarboxamide
CID 25233581
(S)-2-(3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidin-1-yl)acetamide
CID 45267765
N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)acetamide
CID 46229969
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetamide
CID 2468496

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide (CID 52732261) is 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide is C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)CNc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide?
The InChIKey is MWTZTZLZTCQRPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-12(16-8-5-14(19)9-17(16)20)23(2)18(24)11-22-15-6-3-13(10-21)4-7-15/h3-9,12,22H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide?
2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide has a molecular weight of 362.26 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 52732261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).