2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C23H23N3O4 — CID 78864586

IUPAC2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-28-18-8-6-16(7-9-18)19(15-24)25-10-12-26(13-11-25)23(27)21-14-17-4-3-5-20(29-2)22(17)30-21/h3-9,14,19H,10-13H2,1-2H3
InChIKeyPGMSBRGSQQPPNL-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78864586) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78864586
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-28-18-8-6-16(7-9-18)19(15-24)25-10-12-26(13-11-25)23(27)21-14-17-4-3-5-20(29-2)22(17)30-21/h3-9,14,19H,10-13H2,1-2H3
InChIKeyPGMSBRGSQQPPNL-UHFFFAOYSA-N
XLogP3.47
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dichlorophenyl)-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 78892364
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
[4-(2-fluorophenyl)piperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 6472790
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
(7-methoxy-1-benzofuran-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343430
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
2-(4-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 78823954
(7-methoxy-1-benzofuran-2-yl)-[2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3763825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78864586) is 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)cc1.
What is the InChIKey of 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is PGMSBRGSQQPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-18-8-6-16(7-9-18)19(15-24)25-10-12-26(13-11-25)23(27)21-14-17-4-3-5-20(29-2)22(17)30-21/h3-9,14,19H,10-13H2,1-2H3.
What are the key properties of 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 405.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78864586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).