N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C22H24N4O4 — CID 56505151

IUPACN-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H24N4O4/c1-16(27)24-17-9-10-20(30-2)19(15-17)25-21(28)11-12-22(29)26(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMPFYZSCNEPHMOZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.32
Rot. Bonds9

About N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56505151) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56505151
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H24N4O4/c1-16(27)24-17-9-10-20(30-2)19(15-17)25-21(28)11-12-22(29)26(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMPFYZSCNEPHMOZ-UHFFFAOYSA-N
XLogP3.32
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N-(5-acetamido-2-methoxyphenyl)-3-chloropropanamide
CID 43236542
3-(4-acetamido-N-acetylanilino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 113131170

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56505151) is N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is COc1ccc(NC(C)=O)cc1NC(=O)CCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is MPFYZSCNEPHMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-16(27)24-17-9-10-20(30-2)19(15-17)25-21(28)11-12-22(29)26(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 408.46 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56505151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).