[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium

C20H21ClNO3+ — CID 9307443

IUPAC[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium
SMILESCCOC(=O)c1oc2ccccc2c1C[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-3-24-20(23)19-17(16-9-4-5-10-18(16)25-19)12-22-13(2)14-7-6-8-15(21)11-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyPDZAFCIMRFGWJC-ZDUSSCGKSA-O
MW358.85 g/mol
LogP4.09
Rot. Bonds6

About [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium

[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium (PubChem CID 9307443) has the molecular formula C20H21ClNO3+ and a molecular weight of 358.85 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium
PubChem CID9307443
Molecular FormulaC20H21ClNO3+
Molecular Weight358.85 g/mol
Exact Mass358.12
IUPAC Name[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium
SMILESCCOC(=O)c1oc2ccccc2c1C[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-3-24-20(23)19-17(16-9-4-5-10-18(16)25-19)12-22-13(2)14-7-6-8-15(21)11-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyPDZAFCIMRFGWJC-ZDUSSCGKSA-O
XLogP4.09
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium with MolForge

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Related Compounds

(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560657
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
N-[(3-chlorophenyl)methyl]-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 9079515
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium (CID 9307443) is [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium is CCOC(=O)c1oc2ccccc2c1C[NH2+][C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium?
The InChIKey is PDZAFCIMRFGWJC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H20ClNO3/c1-3-24-20(23)19-17(16-9-4-5-10-18(16)25-19)12-22-13(2)14-7-6-8-15(21)11-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium?
[(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium has a molecular weight of 358.85 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)ethyl]-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]azanium is sourced from PubChem (CID 9307443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).