2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide

C20H21N3O3 — CID 108923167

IUPAC2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
SMILESCc1ccc(OCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C
InChIInChI=1S/C20H21N3O3/c1-14-3-8-18(11-15(14)2)26-13-20(25)22-12-16-4-6-17(7-5-16)23-19(24)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVXCIDAXWSOATRR-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.85
Rot. Bonds7

About 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide

2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide (PubChem CID 108923167) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
PubChem CID108923167
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
SMILESCc1ccc(OCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C
InChIInChI=1S/C20H21N3O3/c1-14-3-8-18(11-15(14)2)26-13-20(25)22-12-16-4-6-17(7-5-16)23-19(24)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVXCIDAXWSOATRR-UHFFFAOYSA-N
XLogP2.85
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923257
N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108933708
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]benzoate
CID 30789870
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22684436
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
3-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 46760396
2-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 7316235

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide (CID 108923167) is 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide is Cc1ccc(OCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C.
What is the InChIKey of 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide?
The InChIKey is VXCIDAXWSOATRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-3-8-18(11-15(14)2)26-13-20(25)22-12-16-4-6-17(7-5-16)23-19(24)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide?
2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide has a molecular weight of 351.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 108923167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).