N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C16H15N3O6 — CID 5001613

IUPACN-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(NCCO)C(=Cc1ccco1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O6/c20-8-7-17-16(22)14(10-13-2-1-9-25-13)18-15(21)11-3-5-12(6-4-11)19(23)24/h1-6,9-10,20H,7-8H2,(H,17,22)(H,18,21)
InChIKeyJTBQCISIPUZPDU-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.07
Rot. Bonds7

About N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 5001613) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID5001613
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(NCCO)C(=Cc1ccco1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O6/c20-8-7-17-16(22)14(10-13-2-1-9-25-13)18-15(21)11-3-5-12(6-4-11)19(23)24/h1-6,9-10,20H,7-8H2,(H,17,22)(H,18,21)
InChIKeyJTBQCISIPUZPDU-UHFFFAOYSA-N
XLogP1.07
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 56692594
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 86942198
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131809
N-[(Z)-1-(furan-2-yl)-3-(4-methylpentylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 86942346
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 100746621
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4668068

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 5001613) is N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is O=C(NCCO)C(=Cc1ccco1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is JTBQCISIPUZPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c20-8-7-17-16(22)14(10-13-2-1-9-25-13)18-15(21)11-3-5-12(6-4-11)19(23)24/h1-6,9-10,20H,7-8H2,(H,17,22)(H,18,21).
What are the key properties of N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 345.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 5001613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).