5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C22H26ClN3O2 — CID 55415310

IUPAC5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C3Cc4cc(Cl)ccc4O3)c(C)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-25-8-10-26(11-9-25)18-5-6-19(15(2)12-18)24-22(27)21-14-16-13-17(23)4-7-20(16)28-21/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,24,27)
InChIKeyYZLGYKGZGNPIIT-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.73
Rot. Bonds4

About 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55415310) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID55415310
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C3Cc4cc(Cl)ccc4O3)c(C)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-25-8-10-26(11-9-25)18-5-6-19(15(2)12-18)24-22(27)21-14-16-13-17(23)4-7-20(16)28-21/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,24,27)
InChIKeyYZLGYKGZGNPIIT-UHFFFAOYSA-N
XLogP3.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.73
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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Related Compounds

5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
N-(4-chloro-2-methylphenyl)-5-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186847
5-chloro-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46616235
5-chloro-N-(2-methoxy-5-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013531
5-chloro-N-[2-(dimethylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46600537
1-(4-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]pyrazole-4-carboxamide
CID 55773781
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610358
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090235
(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94134387
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090179
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
5-chloro-N-[4-(ethylsulfonylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55960335

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 55415310) is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CCN1CCN(c2ccc(NC(=O)C3Cc4cc(Cl)ccc4O3)c(C)c2)CC1.
What is the InChIKey of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is YZLGYKGZGNPIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-25-8-10-26(11-9-25)18-5-6-19(15(2)12-18)24-22(27)21-14-16-13-17(23)4-7-20(16)28-21/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,24,27).
What are the key properties of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55415310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).