[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C20H24N3O3+ — CID 2657581

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-14(20(24)22-17-8-5-15(12-21)6-9-17)23(2)13-16-7-10-18(25-3)19(11-16)26-4/h5-11,14H,13H2,1-4H3,(H,22,24)/p+1/t14-/m1/s1
InChIKeyYNOWIBNVJGOYCN-CQSZACIVSA-O
MW354.43 g/mol
LogP1.62
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 2657581) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID2657581
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-14(20(24)22-17-8-5-15(12-21)6-9-17)23(2)13-16-7-10-18(25-3)19(11-16)26-4/h5-11,14H,13H2,1-4H3,(H,22,24)/p+1/t14-/m1/s1
InChIKeyYNOWIBNVJGOYCN-CQSZACIVSA-O
XLogP1.62
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 7928209
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9461299
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
(4,5-dimethoxy-2-methylphenyl)methyl-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 8773713
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054076
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461396
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667304
(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9058354
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 9104739
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494600
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium
CID 9432269

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 2657581) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is YNOWIBNVJGOYCN-CQSZACIVSA-O. The full InChI is InChI=1S/C20H23N3O3/c1-14(20(24)22-17-8-5-15(12-21)6-9-17)23(2)13-16-7-10-18(25-3)19(11-16)26-4/h5-11,14H,13H2,1-4H3,(H,22,24)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 354.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2657581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).