3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid

C24H27N3O4 — CID 11611517

IUPAC3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C24H27N3O4/c28-23(22-17-18-6-1-2-9-21(18)31-22)25-10-3-4-11-26-12-14-27(15-13-26)20-8-5-7-19(16-20)24(29)30/h1-2,5-9,16-17H,3-4,10-15H2,(H,25,28)(H,29,30)
InChIKeyXWVBHFKRCNNDHW-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid

3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid (PubChem CID 11611517) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid
PubChem CID11611517
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIInChI=1S/C24H27N3O4/c28-23(22-17-18-6-1-2-9-21(18)31-22)25-10-3-4-11-26-12-14-27(15-13-26)20-8-5-7-19(16-20)24(29)30/h1-2,5-9,16-17H,3-4,10-15H2,(H,25,28)(H,29,30)
InChIKeyXWVBHFKRCNNDHW-UHFFFAOYSA-N
XLogP3.46
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 163304109
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
5-ethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]furan-2-carboxamide
CID 55861118
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 47790503
2-naphthalen-2-yl-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861372
1-(1-benzofuran-2-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 14509719
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(tetrazol-1-yl)benzamide
CID 33134269
methane;N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide
CID 161383648
N-[3-(4-benzylpiperazin-1-yl)propyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78866653
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid (CID 11611517) is 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid?
The InChIKey is XWVBHFKRCNNDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-23(22-17-18-6-1-2-9-21(18)31-22)25-10-3-4-11-26-12-14-27(15-13-26)20-8-5-7-19(16-20)24(29)30/h1-2,5-9,16-17H,3-4,10-15H2,(H,25,28)(H,29,30).
What are the key properties of 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid?
3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 11611517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).