N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide

C23H27N3O5 — CID 56577763

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
SMILESCOc1cc(OC)c(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H27N3O5/c1-29-18-14-20(30-2)19(21(15-18)31-3)16-25-22(27)10-11-23(28)26(13-7-12-24)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13,16H2,1-3H3,(H,25,27)
InChIKeyALWPHAQSOPKEBD-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.06
Rot. Bonds11

About N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide (PubChem CID 56577763) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
PubChem CID56577763
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
SMILESCOc1cc(OC)c(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H27N3O5/c1-29-18-14-20(30-2)19(21(15-18)31-3)16-25-22(27)10-11-23(28)26(13-7-12-24)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13,16H2,1-3H3,(H,25,27)
InChIKeyALWPHAQSOPKEBD-UHFFFAOYSA-N
XLogP3.06
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide (CID 56577763) is N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide is COc1cc(OC)c(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide?
The InChIKey is ALWPHAQSOPKEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-29-18-14-20(30-2)19(21(15-18)31-3)16-25-22(27)10-11-23(28)26(13-7-12-24)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13,16H2,1-3H3,(H,25,27).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide has a molecular weight of 425.49 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 56577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).