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

C20H21N3O2 — CID 834154

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H21N3O2/c1-22-10-12-23(13-11-22)17-8-6-16(7-9-17)21-20(24)19-14-15-4-2-3-5-18(15)25-19/h2-9,14H,10-13H2,1H3,(H,21,24)
InChIKeyYCJJKPFHLYUSRW-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.44
Rot. Bonds3

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 834154) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID834154
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H21N3O2/c1-22-10-12-23(13-11-22)17-8-6-16(7-9-17)21-20(24)19-14-15-4-2-3-5-18(15)25-19/h2-9,14H,10-13H2,1H3,(H,21,24)
InChIKeyYCJJKPFHLYUSRW-UHFFFAOYSA-N
XLogP3.44
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide (CID 834154) is N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is YCJJKPFHLYUSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22-10-12-23(13-11-22)17-8-6-16(7-9-17)21-20(24)19-14-15-4-2-3-5-18(15)25-19/h2-9,14H,10-13H2,1H3,(H,21,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.44, 3 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 834154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).