[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium

C22H28N3O4+ — CID 9101114

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-25(13-15-8-11-17(28-2)12-20(15)29-3)14-21(26)24-19-7-5-4-6-18(19)22(27)23-16-9-10-16/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/p+1
InChIKeyUPRNIYFVCBQBRR-UHFFFAOYSA-O
MW398.48 g/mol
LogP1.25
Rot. Bonds9

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 9101114) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID9101114
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-25(13-15-8-11-17(28-2)12-20(15)29-3)14-21(26)24-19-7-5-4-6-18(19)22(27)23-16-9-10-16/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/p+1
InChIKeyUPRNIYFVCBQBRR-UHFFFAOYSA-O
XLogP1.25
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222721
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583964
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 9053489
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587081
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251816
N-cyclopropyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzamide
CID 7944484
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302760
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287692
[2-(cyclopropylamino)-2-oxoethyl]-[(2-methoxyphenyl)methyl]-methylazanium
CID 8909591
N-cyclopropyl-2-[3-(3,5-dimethoxyphenyl)propanoylamino]benzamide
CID 26707492
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221515
[2-[2-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9254694

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium (CID 9101114) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)c(OC)c1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is UPRNIYFVCBQBRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-25(13-15-8-11-17(28-2)12-20(15)29-3)14-21(26)24-19-7-5-4-6-18(19)22(27)23-16-9-10-16/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/p+1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 398.48 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).