methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate

C19H18N2O4 — CID 54458917

IUPACmethyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N2O4/c1-24-19(23)13-25-17-8-6-14(7-9-17)10-18(22)21-12-16-4-2-15(11-20)3-5-16/h2-9H,10,12-13H2,1H3,(H,21,22)
InChIKeyXAFKEXMVBQQNMQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.97
Rot. Bonds7

About methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate

methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate (PubChem CID 54458917) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate
PubChem CID54458917
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N2O4/c1-24-19(23)13-25-17-8-6-14(7-9-17)10-18(22)21-12-16-4-2-15(11-20)3-5-16/h2-9H,10,12-13H2,1H3,(H,21,22)
InChIKeyXAFKEXMVBQQNMQ-UHFFFAOYSA-N
XLogP1.97
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069
2-(4-cyanophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 17427764
2-(4-bromophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46591143
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
2-(4-cyanophenoxy)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384989
2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738
N-[(3-chlorophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 2710123
N-[(3-bromophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 60739831
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate (CID 54458917) is methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate is COC(=O)COc1ccc(CC(=O)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate?
The InChIKey is XAFKEXMVBQQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-19(23)13-25-17-8-6-14(7-9-17)10-18(22)21-12-16-4-2-15(11-20)3-5-16/h2-9H,10,12-13H2,1H3,(H,21,22).
What are the key properties of methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate?
methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate has a molecular weight of 338.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate is sourced from PubChem (CID 54458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).