N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

C21H23N3O2 — CID 2738574

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C21H23N3O2/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)15-22-21(25)20-14-17-4-2-3-5-19(17)26-20/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyMEOGPFIEBPFLAT-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.11
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 2738574) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID2738574
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C21H23N3O2/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)15-22-21(25)20-14-17-4-2-3-5-19(17)26-20/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyMEOGPFIEBPFLAT-UHFFFAOYSA-N
XLogP3.11
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 2738574) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is CN1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is MEOGPFIEBPFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)15-22-21(25)20-14-17-4-2-3-5-19(17)26-20/h2-9,14H,10-13,15H2,1H3,(H,22,25).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2738574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).