N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide

C23H26N4O4 — CID 56514981

IUPACN'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
SMILESCN(C)C(=O)COc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C23H26N4O4/c1-26(2)23(30)17-31-20-11-9-18(10-12-20)25-21(28)13-14-22(29)27(16-6-15-24)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyVBXHMRWFNGTADB-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.82
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide (PubChem CID 56514981) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
PubChem CID56514981
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
SMILESCN(C)C(=O)COc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C23H26N4O4/c1-26(2)23(30)17-31-20-11-9-18(10-12-20)25-21(28)13-14-22(29)27(16-6-15-24)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyVBXHMRWFNGTADB-UHFFFAOYSA-N
XLogP2.82
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
CID 56577084
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222823
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N-(2-cyanoethyl)-4-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56574815
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide (CID 56514981) is N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide is CN(C)C(=O)COc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide?
The InChIKey is VBXHMRWFNGTADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-26(2)23(30)17-31-20-11-9-18(10-12-20)25-21(28)13-14-22(29)27(16-6-15-24)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide has a molecular weight of 422.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).