1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone

C25H35N3O4 — CID 86903032

IUPAC1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone
SMILESCC(C)OCc1c(C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)oc2ccccc12
InChIInChI=1S/C25H35N3O4/c1-18(2)31-17-21-20-6-4-5-7-22(20)32-24(21)25(30)28-10-8-19(9-11-28)16-23(29)27-14-12-26(3)13-15-27/h4-7,18-19H,8-17H2,1-3H3
InChIKeyHYSQIFHQYRULTD-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.37
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone (PubChem CID 86903032) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone
PubChem CID86903032
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone
SMILESCC(C)OCc1c(C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)oc2ccccc12
InChIInChI=1S/C25H35N3O4/c1-18(2)31-17-21-20-6-4-5-7-22(20)32-24(21)25(30)28-10-8-19(9-11-28)16-23(29)27-14-12-26(3)13-15-27/h4-7,18-19H,8-17H2,1-3H3
InChIKeyHYSQIFHQYRULTD-UHFFFAOYSA-N
XLogP3.37
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
CID 86906949
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119646767
[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
CID 86946892
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
N-(4-hydroxycyclohexyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 110877068
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
[3-(phenoxymethyl)-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 35809417
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56790369
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38067374
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone (CID 86903032) is 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone is CC(C)OCc1c(C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)oc2ccccc12.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone?
The InChIKey is HYSQIFHQYRULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18(2)31-17-21-20-6-4-5-7-22(20)32-24(21)25(30)28-10-8-19(9-11-28)16-23(29)27-14-12-26(3)13-15-27/h4-7,18-19H,8-17H2,1-3H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone has a molecular weight of 441.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[1-[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 86903032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).