N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C23H26N4O5 — CID 56540183

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCOc1cc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C23H26N4O5/c1-31-20-14-17(8-9-19(20)32-16-21(25)28)15-26-22(29)10-11-23(30)27(13-5-12-24)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-11,13,15-16H2,1H3,(H2,25,28)(H,26,29)
InChIKeyUGYLBNMRLOASLL-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.90
Rot. Bonds12

About N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56540183) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56540183
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCOc1cc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C23H26N4O5/c1-31-20-14-17(8-9-19(20)32-16-21(25)28)15-26-22(29)10-11-23(30)27(13-5-12-24)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-11,13,15-16H2,1H3,(H2,25,28)(H,26,29)
InChIKeyUGYLBNMRLOASLL-UHFFFAOYSA-N
XLogP1.90
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286
2-[4-(anilinomethyl)-2-methoxyphenoxy]acetamide
CID 961527
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
3-amino-N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]butanamide
CID 119734347

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56540183) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is COc1cc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)ccc1OCC(N)=O.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is UGYLBNMRLOASLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-31-20-14-17(8-9-19(20)32-16-21(25)28)15-26-22(29)10-11-23(30)27(13-5-12-24)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-11,13,15-16H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 438.48 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56540183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).