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

C20H23N3O5 — CID 25359808

IUPAC(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H](C)C2
InChIInChI=1S/C20H23N3O5/c1-4-27-19-10-14-9-12(2)28-18(14)11-17(19)21-13(3)20(24)22-15-5-7-16(8-6-15)23(25)26/h5-8,10-13,21H,4,9H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyIZIJPHPYJFZAHV-OLZOCXBDSA-N
MW385.42 g/mol
LogP3.76
Rot. Bonds7

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

(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide (PubChem CID 25359808) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
PubChem CID25359808
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H](C)C2
InChIInChI=1S/C20H23N3O5/c1-4-27-19-10-14-9-12(2)28-18(14)11-17(19)21-13(3)20(24)22-15-5-7-16(8-6-15)23(25)26/h5-8,10-13,21H,4,9H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyIZIJPHPYJFZAHV-OLZOCXBDSA-N
XLogP3.76
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-nitrobenzamide
CID 9451778
(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25361084
(2S)-N-(2-chlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25342906
(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25360069
N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide
CID 42926535
N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 34166502
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide (CID 25359808) is (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide is CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H](C)C2.
What is the InChIKey of (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide?
The InChIKey is IZIJPHPYJFZAHV-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-27-19-10-14-9-12(2)28-18(14)11-17(19)21-13(3)20(24)22-15-5-7-16(8-6-15)23(25)26/h5-8,10-13,21H,4,9H2,1-3H3,(H,22,24)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide?
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide has a molecular weight of 385.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 25359808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).