N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide

C23H27N3O4 — CID 56540043

IUPACN'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
SMILESCOc1ccc(CN(C)C(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-25(17-18-10-11-20(29-2)16-21(18)30-3)22(27)12-13-23(28)26(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-11,16H,7,12-13,15,17H2,1-3H3
InChIKeyBFJZBMFSRUDTJY-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.39
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide (PubChem CID 56540043) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
PubChem CID56540043
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
SMILESCOc1ccc(CN(C)C(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-25(17-18-10-11-20(29-2)16-21(18)30-3)22(27)12-13-23(28)26(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-11,16H,7,12-13,15,17H2,1-3H3
InChIKeyBFJZBMFSRUDTJY-UHFFFAOYSA-N
XLogP3.39
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 112790463
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide
CID 56577605
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N-(2-cyanoethyl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-N-phenylacetamide
CID 24565615
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 112790479
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 119682698

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide (CID 56540043) is N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide is COc1ccc(CN(C)C(=O)CCC(=O)N(CCC#N)c2ccccc2)c(OC)c1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide?
The InChIKey is BFJZBMFSRUDTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25(17-18-10-11-20(29-2)16-21(18)30-3)22(27)12-13-23(28)26(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-11,16H,7,12-13,15,17H2,1-3H3.
What are the key properties of N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide has a molecular weight of 409.49 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide is sourced from PubChem (CID 56540043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).