[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C22H30N3O4+ — CID 9124286

IUPAC[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C22H29N3O4/c1-23-22(27)17-11-9-16(10-12-17)13-24(2)15-20(26)25(3)14-18-7-6-8-19(28-4)21(18)29-5/h6-12H,13-15H2,1-5H3,(H,23,27)/p+1
InChIKeyOKQSRDKZKGVWKJ-UHFFFAOYSA-O
MW400.50 g/mol
LogP0.74
Rot. Bonds9

About [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124286) has the molecular formula C22H30N3O4+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124286
Molecular FormulaC22H30N3O4+
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C22H29N3O4/c1-23-22(27)17-11-9-16(10-12-17)13-24(2)15-20(26)25(3)14-18-7-6-8-19(28-4)21(18)29-5/h6-12H,13-15H2,1-5H3,(H,23,27)/p+1
InChIKeyOKQSRDKZKGVWKJ-UHFFFAOYSA-O
XLogP0.74
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9221875
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9125465
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]azanium
CID 9125100
N-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 9166749
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
3-[(2,3-dimethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 70706683
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003149
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648390
4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(phenoxymethyl)benzamide
CID 24677632
4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
CID 66679101

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124286) is [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)N(C)Cc2cccc(OC)c2OC)cc1.
What is the InChIKey of [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is OKQSRDKZKGVWKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O4/c1-23-22(27)17-11-9-16(10-12-17)13-24(2)15-20(26)25(3)14-18-7-6-8-19(28-4)21(18)29-5/h6-12H,13-15H2,1-5H3,(H,23,27)/p+1.
What are the key properties of [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 400.50 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).