N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide

C15H21N3O3 — CID 28569763

IUPACN-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
SMILESCOc1ccc(CCNCC(=O)NCCC#N)cc1OC
InChIInChI=1S/C15H21N3O3/c1-20-13-5-4-12(10-14(13)21-2)6-9-17-11-15(19)18-8-3-7-16/h4-5,10,17H,3,6,8-9,11H2,1-2H3,(H,18,19)
InChIKeySEILLANUAZBYLW-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.87
Rot. Bonds9

About N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide

N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide (PubChem CID 28569763) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
PubChem CID28569763
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
SMILESCOc1ccc(CCNCC(=O)NCCC#N)cc1OC
InChIInChI=1S/C15H21N3O3/c1-20-13-5-4-12(10-14(13)21-2)6-9-17-11-15(19)18-8-3-7-16/h4-5,10,17H,3,6,8-9,11H2,1-2H3,(H,18,19)
InChIKeySEILLANUAZBYLW-UHFFFAOYSA-N
XLogP0.87
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 78908694
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(methylamino)acetamide
CID 119754650
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
2-cyano-N-[2-(4-methoxy-3-propoxyphenyl)ethyl]acetamide
CID 22686514
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,5-dimethylphenyl)acetamide
CID 109002699
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20987479

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide (CID 28569763) is N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide is COc1ccc(CCNCC(=O)NCCC#N)cc1OC.
What is the InChIKey of N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide?
The InChIKey is SEILLANUAZBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-20-13-5-4-12(10-14(13)21-2)6-9-17-11-15(19)18-8-3-7-16/h4-5,10,17H,3,6,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide?
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide has a molecular weight of 291.35 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide is sourced from PubChem (CID 28569763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).