[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C21H21ClN2O2 — CID 9092800

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)oc2ccccc12
InChIInChI=1S/C21H21ClN2O2/c1-15-18-7-2-3-8-19(18)26-20(15)21(25)24-11-9-23(10-12-24)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyLPNMMLABZLLEMG-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.35
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 9092800) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID9092800
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)oc2ccccc12
InChIInChI=1S/C21H21ClN2O2/c1-15-18-7-2-3-8-19(18)26-20(15)21(25)24-11-9-23(10-12-24)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyLPNMMLABZLLEMG-UHFFFAOYSA-N
XLogP4.35
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186
(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867
(3-methyl-1-benzofuran-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 9120102
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 27757613

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 9092800) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)oc2ccccc12.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is LPNMMLABZLLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-15-18-7-2-3-8-19(18)26-20(15)21(25)24-11-9-23(10-12-24)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 368.86 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 9092800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).