N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C20H22N4O6 — CID 5172232

IUPACN-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCN1CCOCC1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1
InChIInChI=1S/C20H22N4O6/c25-19(21-7-8-23-9-12-29-13-10-23)17(22-20(26)18-2-1-11-30-18)14-15-3-5-16(6-4-15)24(27)28/h1-6,11,14H,7-10,12-13H2,(H,21,25)(H,22,26)
InChIKeyAEYVIQVCPGLGKV-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.41
Rot. Bonds8

About N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 5172232) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID5172232
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC NameN-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCN1CCOCC1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1
InChIInChI=1S/C20H22N4O6/c25-19(21-7-8-23-9-12-29-13-10-23)17(22-20(26)18-2-1-11-30-18)14-15-3-5-16(6-4-15)24(27)28/h1-6,11,14H,7-10,12-13H2,(H,21,25)(H,22,26)
InChIKeyAEYVIQVCPGLGKV-UHFFFAOYSA-N
XLogP1.41
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1163109
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 24789734
N-[(Z)-1-(1-ethylindol-3-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2029098
N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442613
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181
N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3135021

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 5172232) is N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is O=C(NCCN1CCOCC1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1.
What is the InChIKey of N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is AEYVIQVCPGLGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c25-19(21-7-8-23-9-12-29-13-10-23)17(22-20(26)18-2-1-11-30-18)14-15-3-5-16(6-4-15)24(27)28/h1-6,11,14H,7-10,12-13H2,(H,21,25)(H,22,26).
What are the key properties of N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5172232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).