2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide

C17H25N3O3 — CID 20987479

IUPAC2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(=O)CC#N)ccc1OCCCN(C)C
InChIInChI=1S/C17H25N3O3/c1-20(2)11-4-12-23-15-6-5-14(13-16(15)22-3)8-10-19-17(21)7-9-18/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,19,21)
InChIKeyJOYTZTXXEWBARS-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.60
Rot. Bonds10

About 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide

2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide (PubChem CID 20987479) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
PubChem CID20987479
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(=O)CC#N)ccc1OCCCN(C)C
InChIInChI=1S/C17H25N3O3/c1-20(2)11-4-12-23-15-6-5-14(13-16(15)22-3)8-10-19-17(21)7-9-18/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,19,21)
InChIKeyJOYTZTXXEWBARS-UHFFFAOYSA-N
XLogP1.60
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
CID 22683884
2-cyano-N-[2-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20986864
2-cyano-N-[2-(4-methoxy-3-propoxyphenyl)ethyl]acetamide
CID 22686514
2-cyano-N-[2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22687178
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
2-cyano-N-[2-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]acetamide
CID 20991177
N-[2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 22686252
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 28569763
N-(cyanomethyl)-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 142980585

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide (CID 20987479) is 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide is COc1cc(CCNC(=O)CC#N)ccc1OCCCN(C)C.
What is the InChIKey of 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide?
The InChIKey is JOYTZTXXEWBARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-20(2)11-4-12-23-15-6-5-14(13-16(15)22-3)8-10-19-17(21)7-9-18/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,19,21).
What are the key properties of 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide?
2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide is sourced from PubChem (CID 20987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).