[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

C23H29N2O4+ — CID 8694869

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-5-28-20-11-10-17(12-22(20)27-4)14-25(3)15-23(26)24-16(2)21-13-18-8-6-7-9-19(18)29-21/h6-13,16H,5,14-15H2,1-4H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeySEVKUKMAHFMGJA-INIZCTEOSA-O
MW397.50 g/mol
LogP2.73
Rot. Bonds9

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8694869) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID8694869
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-5-28-20-11-10-17(12-22(20)27-4)14-25(3)15-23(26)24-16(2)21-13-18-8-6-7-9-19(18)29-21/h6-13,16H,5,14-15H2,1-4H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeySEVKUKMAHFMGJA-INIZCTEOSA-O
XLogP2.73
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595300
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798215
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 42934544
N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 26005805
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
CID 8694817
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 2656821
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2-bromo-4,5-dimethoxyphenyl)acetamide
CID 9368689
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R)-1-(2-methoxyphenyl)ethyl]urea
CID 41435507
(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-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 8694869) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1OC.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is SEVKUKMAHFMGJA-INIZCTEOSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-5-28-20-11-10-17(12-22(20)27-4)14-25(3)15-23(26)24-16(2)21-13-18-8-6-7-9-19(18)29-21/h6-13,16H,5,14-15H2,1-4H3,(H,24,26)/p+1/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 397.50 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8694869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).