4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide

C22H24ClN3O2 — CID 55717266

IUPAC4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c1-25(2)13-14-26(16-18-5-3-17(15-24)4-6-18)22(28)12-11-21(27)19-7-9-20(23)10-8-19/h3-10H,11-14,16H2,1-2H3
InChIKeyYJHIUNLYBGYTRU-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.76
Rot. Bonds9

About 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide (PubChem CID 55717266) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
PubChem CID55717266
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c1-25(2)13-14-26(16-18-5-3-17(15-24)4-6-18)22(28)12-11-21(27)19-7-9-20(23)10-8-19/h3-10H,11-14,16H2,1-2H3
InChIKeyYJHIUNLYBGYTRU-UHFFFAOYSA-N
XLogP3.76
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 60622735
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55717458
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 51081068
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 55779716
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide (CID 55717266) is 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The InChIKey is YJHIUNLYBGYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-25(2)13-14-26(16-18-5-3-17(15-24)4-6-18)22(28)12-11-21(27)19-7-9-20(23)10-8-19/h3-10H,11-14,16H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide has a molecular weight of 397.91 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide is sourced from PubChem (CID 55717266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).