2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide

C29H31N3O2 — CID 53383972

IUPAC2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccc(N2CCN(C(C(=O)Nc3c(C)cccc3C)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C29H31N3O2/c1-20-11-13-24(14-12-20)31-15-17-32(18-16-31)28(26-19-23-9-4-5-10-25(23)34-26)29(33)30-27-21(2)7-6-8-22(27)3/h4-14,19,28H,15-18H2,1-3H3,(H,30,33)
InChIKeyKLQDNYSELXLDKJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.86
Rot. Bonds5

About 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide

2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 53383972) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
PubChem CID53383972
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccc(N2CCN(C(C(=O)Nc3c(C)cccc3C)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C29H31N3O2/c1-20-11-13-24(14-12-20)31-15-17-32(18-16-31)28(26-19-23-9-4-5-10-25(23)34-26)29(33)30-27-21(2)7-6-8-22(27)3/h4-14,19,28H,15-18H2,1-3H3,(H,30,33)
InChIKeyKLQDNYSELXLDKJ-UHFFFAOYSA-N
XLogP5.86
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.86
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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Related Compounds

4-[4-[1-[1-(1-benzofuran-2-yl)ethylamino]-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969710
4-[1-benzofuran-2-yl-(4-methylphenyl)methyl]morpholine
CID 13048630
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 51361398
(2S)-2-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 7279324
(2S)-N-(3-chlorophenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 92987466
(2R)-N-(2,6-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylacetamide
CID 94778881
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
2-[4-(1-benzofuran-2-yl)anilino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 42911722
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 30102769
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 126771688
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569684

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide (CID 53383972) is 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide is Cc1ccc(N2CCN(C(C(=O)Nc3c(C)cccc3C)c3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is KLQDNYSELXLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-11-13-24(14-12-20)31-15-17-32(18-16-31)28(26-19-23-9-4-5-10-25(23)34-26)29(33)30-27-21(2)7-6-8-22(27)3/h4-14,19,28H,15-18H2,1-3H3,(H,30,33).
What are the key properties of 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide?
2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-N-(2,6-dimethylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 53383972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).