[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C22H31N2O3+ — CID 2657509

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O3/c1-6-16(2)18-8-10-19(11-9-18)23-22(25)15-24(3)14-17-7-12-20(26-4)21(13-17)27-5/h7-13,16H,6,14-15H2,1-5H3,(H,23,25)/p+1/t16-/m0/s1
InChIKeyZITCKHJIXFTORH-INIZCTEOSA-O
MW371.50 g/mol
LogP2.87
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 2657509) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID2657509
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H30N2O3/c1-6-16(2)18-8-10-19(11-9-18)23-22(25)15-24(3)14-17-7-12-20(26-4)21(13-17)27-5/h7-13,16H,6,14-15H2,1-5H3,(H,23,25)/p+1/t16-/m0/s1
InChIKeyZITCKHJIXFTORH-INIZCTEOSA-O
XLogP2.87
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252029
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028841
(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818401
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965586
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 2512023
[2-(4-ethoxyanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9266861
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698907
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711960

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 2657509) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is CC[C@H](C)c1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is ZITCKHJIXFTORH-INIZCTEOSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-6-16(2)18-8-10-19(11-9-18)23-22(25)15-24(3)14-17-7-12-20(26-4)21(13-17)27-5/h7-13,16H,6,14-15H2,1-5H3,(H,23,25)/p+1/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 371.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2657509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).