N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

C22H22N4O4 — CID 1422958

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIInChI=1S/C22H22N4O4/c1-24-11-13-25(14-12-24)18-7-5-17(6-8-18)23-22(27)21-10-9-20(30-21)16-3-2-4-19(15-16)26(28)29/h2-10,15H,11-14H2,1H3,(H,23,27)
InChIKeyFYXDQNJWQXPNJB-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.86
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 1422958) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID1422958
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIInChI=1S/C22H22N4O4/c1-24-11-13-25(14-12-24)18-7-5-17(6-8-18)23-22(27)21-10-9-20(30-21)16-3-2-4-19(15-16)26(28)29/h2-10,15H,11-14H2,1H3,(H,23,27)
InChIKeyFYXDQNJWQXPNJB-UHFFFAOYSA-N
XLogP3.86
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 1422958) is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is FYXDQNJWQXPNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-24-11-13-25(14-12-24)18-7-5-17(6-8-18)23-22(27)21-10-9-20(30-21)16-3-2-4-19(15-16)26(28)29/h2-10,15H,11-14H2,1H3,(H,23,27).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1422958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).