N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide

C21H20Cl2N2O2 — CID 3058805

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
SMILESC#CC(C)(C)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-5-21(2,3)24-13-19(26)25(4)18-11-10-14(22)12-16(18)20(27)15-8-6-7-9-17(15)23/h1,6-12,24H,13H2,2-4H3
InChIKeyKGLNISHBTWDCGC-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.19
Rot. Bonds6

About N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide (PubChem CID 3058805) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
PubChem CID3058805
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
SMILESC#CC(C)(C)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-5-21(2,3)24-13-19(26)25(4)18-11-10-14(22)12-16(18)20(27)15-8-6-7-9-17(15)23/h1,6-12,24H,13H2,2-4H3
InChIKeyKGLNISHBTWDCGC-UHFFFAOYSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(cyclopentylamino)-N-methylacetamide;hydrochloride
CID 3058807
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
CID 3080496
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-pyrazin-2-ylacetamide
CID 70503262
N-(2-amino-2-oxoethyl)-2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-3-phenylpropanamide
CID 24838460
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
(2-chlorophenyl)-(5-chloro-2-sulfanylphenyl)methanone
CID 139700416
3-amino-N-(2,4-dichlorophenyl)-N-methylpropanamide
CID 28795222
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
CID 11058568

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide (CID 3058805) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide is C#CC(C)(C)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide?
The InChIKey is KGLNISHBTWDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-5-21(2,3)24-13-19(26)25(4)18-11-10-14(22)12-16(18)20(27)15-8-6-7-9-17(15)23/h1,6-12,24H,13H2,2-4H3.
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide has a molecular weight of 403.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide is sourced from PubChem (CID 3058805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).