N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

C24H29N3O2 — CID 11696813

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28)
InChIKeyDIJKUIXRAWOVGJ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.07
Rot. Bonds7

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 11696813) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID11696813
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28)
InChIKeyDIJKUIXRAWOVGJ-UHFFFAOYSA-N
XLogP4.07
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (CID 11696813) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is DIJKUIXRAWOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11696813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).