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

C21H23N3O6 — CID 34166502

IUPACN-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCOc1cc2c(cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@H](C)C2
InChIInChI=1S/C21H23N3O6/c1-3-29-19-11-15-10-13(2)30-18(15)12-17(19)23-20(25)8-9-22-21(26)14-4-6-16(7-5-14)24(27)28/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1
InChIKeyLCHXMZDRNWYIBY-CYBMUJFWSA-N
MW413.43 g/mol
LogP3.08
Rot. Bonds8

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

N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 34166502) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID34166502
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC NameN-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCOc1cc2c(cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@H](C)C2
InChIInChI=1S/C21H23N3O6/c1-3-29-19-11-15-10-13(2)30-18(15)12-17(19)23-20(25)8-9-22-21(26)14-4-6-16(7-5-14)24(27)28/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1
InChIKeyLCHXMZDRNWYIBY-CYBMUJFWSA-N
XLogP3.08
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.08
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'}

Analyze N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide with MolForge

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Related Compounds

N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-nitrobenzamide
CID 9451778
N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide
CID 41156153
N-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 42896149
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
CID 25359808
4-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697390
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid
CID 122075038
5-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)pentanamide
CID 43347022
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-propylbenzamide
CID 60584787
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359885
(2R)-N-(2-chloro-5-nitrophenyl)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359887
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461951
3-(2-aminophenyl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide;hydrochloride
CID 120608429

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide (CID 34166502) is N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide is CCOc1cc2c(cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@H](C)C2.
What is the InChIKey of N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is LCHXMZDRNWYIBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-3-29-19-11-15-10-13(2)30-18(15)12-17(19)23-20(25)8-9-22-21(26)14-4-6-16(7-5-14)24(27)28/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1.
What are the key properties of N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 413.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 34166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).