[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

C22H31N2O3+ — CID 9028841

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-16(2)19-9-6-17(7-10-19)14-24(3)15-22(25)23-13-18-8-11-20(26-4)21(12-18)27-5/h6-12,16H,13-15H2,1-5H3,(H,23,25)/p+1
InChIKeyHGFUBEPLPYGPHR-UHFFFAOYSA-O
MW371.50 g/mol
LogP2.16
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028841) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028841
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-16(2)19-9-6-17(7-10-19)14-24(3)15-22(25)23-13-18-8-11-20(26-4)21(12-18)27-5/h6-12,16H,13-15H2,1-5H3,(H,23,25)/p+1
InChIKeyHGFUBEPLPYGPHR-UHFFFAOYSA-O
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 2555052
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 42966353
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
N-[(3,4-dimethoxyphenyl)methyl]-2,4-di(propan-2-yl)benzamide
CID 9404018
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109003078
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288108
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
CID 8789058

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028841) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is COc1ccc(CNC(=O)C[NH+](C)Cc2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is HGFUBEPLPYGPHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-16(2)19-9-6-17(7-10-19)14-24(3)15-22(25)23-13-18-8-11-20(26-4)21(12-18)27-5/h6-12,16H,13-15H2,1-5H3,(H,23,25)/p+1.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 371.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).