N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C23H21N3O6 — CID 2891836

IUPACN-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C23H21N3O6/c27-13-5-12-24-23(29)20(25-22(28)16-6-2-1-3-7-16)15-19-10-11-21(32-19)17-8-4-9-18(14-17)26(30)31/h1-4,6-11,14-15,27H,5,12-13H2,(H,24,29)(H,25,28)/b20-15-
InChIKeyQTCVDXYJJFNUHK-HKWRFOASSA-N
MW435.44 g/mol
LogP3.12
Rot. Bonds9

About N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2891836) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2891836
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC NameN-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C23H21N3O6/c27-13-5-12-24-23(29)20(25-22(28)16-6-2-1-3-7-16)15-19-10-11-21(32-19)17-8-4-9-18(14-17)26(30)31/h1-4,6-11,14-15,27H,5,12-13H2,(H,24,29)(H,25,28)/b20-15-
InChIKeyQTCVDXYJJFNUHK-HKWRFOASSA-N
XLogP3.12
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131972
4-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)morpholine
CID 702620
N-[1-({[3-(dimethylamino)propyl]amino}carbonyl)-2-(5-{4-nitrophenyl}-2-furyl)vinyl]-4-methylbenzamide
CID 1719488
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131982
N-cyclohexyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 2985947
(Z)-2-Cyano-3-[5-(2-nitro-phenyl)-furan-2-yl]-N-(2-piperidin-1-yl-ethyl)-acrylamide
CID 1899562
(2S,5S,8S,14S,E)-2-(Cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide
CID 46938699
1-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)piperidine
CID 5889461
N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131970
N-{1-tert-Butylcarbamoyl-2-[5-(3-nitro-phenyl)-furan-2-yl]-vinyl}-4-methyl-benzamide
CID 1604503
N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2891932
(2E)-N,N-dimethyl-3-[5-(3-nitrophenyl)(2-furyl)]-2-(phenylcarbonylamino)prop-2-enamide
CID 5508197

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 2891836) is N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCCO)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QTCVDXYJJFNUHK-HKWRFOASSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-13-5-12-24-23(29)20(25-22(28)16-6-2-1-3-7-16)15-19-10-11-21(32-19)17-8-4-9-18(14-17)26(30)31/h1-4,6-11,14-15,27H,5,12-13H2,(H,24,29)(H,25,28)/b20-15-.
What are the key properties of N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 435.44 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).