N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide

C15H15N3O5 — CID 37468714

IUPACN-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C15H15N3O5/c1-9(11-4-3-5-12(8-11)17-10(2)19)16-15(20)13-6-7-14(23-13)18(21)22/h3-9H,1-2H3,(H,16,20)(H,17,19)/t9-/m0/s1
InChIKeyIEEMIDDOYSKADE-VIFPVBQESA-N
MW317.30 g/mol
LogP2.64
Rot. Bonds5

About N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide

N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 37468714) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID37468714
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC NameN-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCC(=O)Nc1cccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C15H15N3O5/c1-9(11-4-3-5-12(8-11)17-10(2)19)16-15(20)13-6-7-14(23-13)18(21)22/h3-9H,1-2H3,(H,16,20)(H,17,19)/t9-/m0/s1
InChIKeyIEEMIDDOYSKADE-VIFPVBQESA-N
XLogP2.64
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
5-nitro-N-[3-(propan-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 35117079
N-(3-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 823973
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[1-(3-acetamidophenyl)ethyl]-7-bromo-1-benzofuran-2-carboxamide
CID 42960778
N-[3-(2-methylpropylcarbamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 155681472
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-[3-[1-[2-(4-nitrophenyl)ethylamino]ethyl]phenyl]acetamide
CID 119165284
N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
CID 38518872
N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
CID 71867003
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide (CID 37468714) is N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide is CC(=O)Nc1cccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IEEMIDDOYSKADE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15N3O5/c1-9(11-4-3-5-12(8-11)17-10(2)19)16-15(20)13-6-7-14(23-13)18(21)22/h3-9H,1-2H3,(H,16,20)(H,17,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide?
N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 37468714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).