[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid

C12H13N3O4 — CID 154365722

IUPAC[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)O
InChIInChI=1S/C12H13N3O4/c1-14-11(16)7-19-10-4-8(5-13)2-3-9(10)6-15-12(17)18/h2-4,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyOZYIXQYSRICFQE-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.45
Rot. Bonds5

About [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid

[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid (PubChem CID 154365722) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
PubChem CID154365722
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)O
InChIInChI=1S/C12H13N3O4/c1-14-11(16)7-19-10-4-8(5-13)2-3-9(10)6-15-12(17)18/h2-4,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyOZYIXQYSRICFQE-UHFFFAOYSA-N
XLogP0.45
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 58653999
5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(methylamino)benzamide
CID 58654000
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide
CID 58653945
N-[[4-methyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]benzamide
CID 58653930
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
2-(5-cyano-2-methylphenoxy)-N-phenylacetamide
CID 103760055
2-(4-cyano-2-ethoxyphenoxy)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 7992879
2-(5-cyano-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 103760377
N-methyl-2-[2-(methylaminomethyl)phenoxy]acetamide
CID 43277188
N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-3-fluorobenzamide
CID 58653948
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45304579

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid?
The IUPAC name of [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid (CID 154365722) is [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid?
The canonical SMILES for [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid is CNC(=O)COc1cc(C#N)ccc1CNC(=O)O.
What is the InChIKey of [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid?
The InChIKey is OZYIXQYSRICFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-14-11(16)7-19-10-4-8(5-13)2-3-9(10)6-15-12(17)18/h2-4,15H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid?
[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid has a molecular weight of 263.25 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid is sourced from PubChem (CID 154365722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).