[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C14H20N3O2+ — CID 8817086

IUPAC[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)C[C@H](C)C#N)cc1
InChIInChI=1S/C14H19N3O2/c1-11(8-15)9-17(2)10-14(18)16-12-4-6-13(19-3)7-5-12/h4-7,11H,9-10H2,1-3H3,(H,16,18)/p+1/t11-/m1/s1
InChIKeyXFEZXGVZPMAJEI-LLVKDONJSA-O
MW262.33 g/mol
LogP0.31
Rot. Bonds6

About [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8817086) has the molecular formula C14H20N3O2+ and a molecular weight of 262.33 g/mol. Its IUPAC name is [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8817086
Molecular FormulaC14H20N3O2+
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Name[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)C[C@H](C)C#N)cc1
InChIInChI=1S/C14H19N3O2/c1-11(8-15)9-17(2)10-14(18)16-12-4-6-13(19-3)7-5-12/h4-7,11H,9-10H2,1-3H3,(H,16,18)/p+1/t11-/m1/s1
InChIKeyXFEZXGVZPMAJEI-LLVKDONJSA-O
XLogP0.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyanopropyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 47117936
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
[2-(4-butylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658341
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
CID 8843050
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8817948
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8817954
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222568
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222823

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8817086) is [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)C[C@H](C)C#N)cc1.
What is the InChIKey of [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XFEZXGVZPMAJEI-LLVKDONJSA-O. The full InChI is InChI=1S/C14H19N3O2/c1-11(8-15)9-17(2)10-14(18)16-12-4-6-13(19-3)7-5-12/h4-7,11H,9-10H2,1-3H3,(H,16,18)/p+1/t11-/m1/s1.
What are the key properties of [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 262.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).