N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide

C21H19N3O5 — CID 133169510

IUPACN-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O5/c1-2-12-28-18-8-6-15(7-9-18)21(25)23-22-14-19-10-11-20(29-19)16-4-3-5-17(13-16)24(26)27/h3-11,13-14H,2,12H2,1H3,(H,23,25)/b22-14+
InChIKeyNHRFOIHRNXZVEW-HYARGMPZSA-N
MW393.40 g/mol
LogP4.41
Rot. Bonds8

About N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide

N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169510) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
PubChem CID133169510
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O5/c1-2-12-28-18-8-6-15(7-9-18)21(25)23-22-14-19-10-11-20(29-19)16-4-3-5-17(13-16)24(26)27/h3-11,13-14H,2,12H2,1H3,(H,23,25)/b22-14+
InChIKeyNHRFOIHRNXZVEW-HYARGMPZSA-N
XLogP4.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
2-(4-chlorophenoxy)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 7035809
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-ethoxybenzamide
CID 9215198
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
2-naphthalen-2-yloxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1237523
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 133169663
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide (CID 133169510) is N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide?
The InChIKey is NHRFOIHRNXZVEW-HYARGMPZSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-12-28-18-8-6-15(7-9-18)21(25)23-22-14-19-10-11-20(29-19)16-4-3-5-17(13-16)24(26)27/h3-11,13-14H,2,12H2,1H3,(H,23,25)/b22-14+.
What are the key properties of N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide has a molecular weight of 393.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).