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

C16H23N3O3 — CID 22683884

IUPAC2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CC#N)ccc1OCCCN(C)C
InChIInChI=1S/C16H23N3O3/c1-19(2)9-4-10-22-14-6-5-13(11-15(14)21-3)12-18-16(20)7-8-17/h5-6,11H,4,7,9-10,12H2,1-3H3,(H,18,20)
InChIKeyIEKOFFUVDNQTAD-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.56
Rot. Bonds9

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

2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide (PubChem CID 22683884) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
PubChem CID22683884
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CC#N)ccc1OCCCN(C)C
InChIInChI=1S/C16H23N3O3/c1-19(2)9-4-10-22-14-6-5-13(11-15(14)21-3)12-18-16(20)7-8-17/h5-6,11H,4,7,9-10,12H2,1-3H3,(H,18,20)
InChIKeyIEKOFFUVDNQTAD-UHFFFAOYSA-N
XLogP1.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20987479
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20991454
2-cyano-N-[[4-methoxy-3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990609
2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]acetamide;dihydrochloride
CID 119858648
N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(methylamino)acetamide;dihydrochloride
CID 119858622
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990961
2-cyano-N-[[4-methoxy-3-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22684082
2-cyano-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]acetamide
CID 20993633
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
CID 119858639

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide (CID 22683884) is 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide is COc1cc(CNC(=O)CC#N)ccc1OCCCN(C)C.
What is the InChIKey of 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide?
The InChIKey is IEKOFFUVDNQTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-19(2)9-4-10-22-14-6-5-13(11-15(14)21-3)12-18-16(20)7-8-17/h5-6,11H,4,7,9-10,12H2,1-3H3,(H,18,20).
What are the key properties of 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide?
2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide has a molecular weight of 305.38 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide is sourced from PubChem (CID 22683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).