2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide

C17H23N3O3 — CID 22685929

IUPAC2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide
SMILESCOc1cccc(CNC(=O)CC#N)c1OCCN1CCCC1
InChIInChI=1S/C17H23N3O3/c1-22-15-6-4-5-14(13-19-16(21)7-8-18)17(15)23-12-11-20-9-2-3-10-20/h4-6H,2-3,7,9-13H2,1H3,(H,19,21)
InChIKeyFFYVLPMKXYKDHY-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.70
Rot. Bonds8

About 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide

2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide (PubChem CID 22685929) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide
PubChem CID22685929
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide
SMILESCOc1cccc(CNC(=O)CC#N)c1OCCN1CCCC1
InChIInChI=1S/C17H23N3O3/c1-22-15-6-4-5-14(13-19-16(21)7-8-18)17(15)23-12-11-20-9-2-3-10-20/h4-6H,2-3,7,9-13H2,1H3,(H,19,21)
InChIKeyFFYVLPMKXYKDHY-UHFFFAOYSA-N
XLogP1.70
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]acetamide
CID 20984632
2-cyano-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 20992900
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
2-cyano-N-[2-(3-methoxy-2-propoxyphenyl)ethyl]acetamide
CID 22686324
N-[2-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 22683562
N-[2-[2-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 22686054
1-[3-ethoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60883395
2-[3-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 22680917
2-cyano-N-[2-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20984771
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide (CID 22685929) is 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide is COc1cccc(CNC(=O)CC#N)c1OCCN1CCCC1.
What is the InChIKey of 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide?
The InChIKey is FFYVLPMKXYKDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-22-15-6-4-5-14(13-19-16(21)7-8-18)17(15)23-12-11-20-9-2-3-10-20/h4-6H,2-3,7,9-13H2,1H3,(H,19,21).
What are the key properties of 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide?
2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide has a molecular weight of 317.39 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[3-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 22685929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).