(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

C20H22Cl2N2O3 — CID 25360069

IUPAC(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl)O[C@@H](C)C2
InChIInChI=1S/C20H22Cl2N2O3/c1-4-26-19-8-13-7-11(2)27-18(13)10-17(19)23-12(3)20(25)24-16-6-5-14(21)9-15(16)22/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25)/t11-,12-/m0/s1
InChIKeyIOBVZOROVSCBLF-RYUDHWBXSA-N
MW409.31 g/mol
LogP5.15
Rot. Bonds6

About (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (PubChem CID 25360069) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
PubChem CID25360069
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl)O[C@@H](C)C2
InChIInChI=1S/C20H22Cl2N2O3/c1-4-26-19-8-13-7-11(2)27-18(13)10-17(19)23-12(3)20(25)24-16-6-5-14(21)9-15(16)22/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25)/t11-,12-/m0/s1
InChIKeyIOBVZOROVSCBLF-RYUDHWBXSA-N
XLogP5.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25342906
N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide
CID 42926535
(2R)-N-(2-chloro-5-nitrophenyl)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359887
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359885
(2R)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 25376384
(2R)-N-(4-acetylphenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25360341
(2R)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25329420
(2S)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25329417
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
CID 25359808
(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25361084
2-(2,3-dichlorophenoxy)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide
CID 43078029
(2R)-2-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbutanamide
CID 79011910

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (CID 25360069) is (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The canonical SMILES for (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl)O[C@@H](C)C2.
What is the InChIKey of (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The InChIKey is IOBVZOROVSCBLF-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-4-26-19-8-13-7-11(2)27-18(13)10-17(19)23-12(3)20(25)24-16-6-5-14(21)9-15(16)22/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide has a molecular weight of 409.31 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is sourced from PubChem (CID 25360069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).