N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid

C19H18ClN3O5 — CID 17401819

IUPACN-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H16ClN3O.C2H2O4/c1-21(11-14-4-2-3-13(9-14)10-19)12-17(22)20-16-7-5-15(18)6-8-16;3-1(4)2(5)6/h2-9H,11-12H2,1H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyHAJAQXAZKACAFF-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.44
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid

N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid (PubChem CID 17401819) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid
PubChem CID17401819
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC NameN-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H16ClN3O.C2H2O4/c1-21(11-14-4-2-3-13(9-14)10-19)12-17(22)20-16-7-5-15(18)6-8-16;3-1(4)2(5)6/h2-9H,11-12H2,1H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyHAJAQXAZKACAFF-UHFFFAOYSA-N
XLogP2.44
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
2-[(3-chlorophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9251256
2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253306
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 62982745
N-(4-cyanophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 2699365
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 18131356
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983254
3-[[(3-cyanophenyl)methyl-methylamino]methyl]-N-phenylbenzamide
CID 87021499
N-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 9041038
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid?
The IUPAC name of N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid (CID 17401819) is N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid is CN(CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1.O=C(O)C(=O)O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid?
The InChIKey is HAJAQXAZKACAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O.C2H2O4/c1-21(11-14-4-2-3-13(9-14)10-19)12-17(22)20-16-7-5-15(18)6-8-16;3-1(4)2(5)6/h2-9H,11-12H2,1H3,(H,20,22);(H,3,4)(H,5,6).
What are the key properties of N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid?
N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid has a molecular weight of 403.82 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid is sourced from PubChem (CID 17401819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).