[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

C21H27Cl2N2O3+ — CID 8798215

IUPAC[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-5-28-19-9-6-15(10-20(19)27-4)12-25(3)13-21(26)24-14(2)17-8-7-16(22)11-18(17)23/h6-11,14H,5,12-13H2,1-4H3,(H,24,26)/p+1/t14-/m1/s1
InChIKeyDULKXACNQVDXBB-CQSZACIVSA-O
MW426.36 g/mol
LogP3.29
Rot. Bonds9

About [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8798215) has the molecular formula C21H27Cl2N2O3+ and a molecular weight of 426.36 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID8798215
Molecular FormulaC21H27Cl2N2O3+
Molecular Weight426.36 g/mol
Exact Mass425.14
IUPAC Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-5-28-19-9-6-15(10-20(19)27-4)12-25(3)13-21(26)24-14(2)17-8-7-16(22)11-18(17)23/h6-11,14H,5,12-13H2,1-4H3,(H,24,26)/p+1/t14-/m1/s1
InChIKeyDULKXACNQVDXBB-CQSZACIVSA-O
XLogP3.29
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798739
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2495726
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124102
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8694869
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
N-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55455394
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432674
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
CID 8694817
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9137393
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 2656821
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 8798215) is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is DULKXACNQVDXBB-CQSZACIVSA-O. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-5-28-19-9-6-15(10-20(19)27-4)12-25(3)13-21(26)24-14(2)17-8-7-16(22)11-18(17)23/h6-11,14H,5,12-13H2,1-4H3,(H,24,26)/p+1/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 426.36 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8798215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).