[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

C22H25NO4 — CID 46086708

IUPAC[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25NO4/c1-25-19-5-3-2-4-18(19)22(24)23-12-10-16(11-13-23)6-7-17-8-9-20-21(14-17)27-15-26-20/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3
InChIKeyIVZJDHUQNPGGMG-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.91
Rot. Bonds5

About [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 46086708) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID46086708
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25NO4/c1-25-19-5-3-2-4-18(19)22(24)23-12-10-16(11-13-23)6-7-17-8-9-20-21(14-17)27-15-26-20/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3
InChIKeyIVZJDHUQNPGGMG-UHFFFAOYSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037966
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 50925914
3-(1,3-benzodioxol-5-yl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462047
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one
CID 140911668
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
(2-methoxyphenyl)-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110736037
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (CID 46086708) is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is IVZJDHUQNPGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-19-5-3-2-4-18(19)22(24)23-12-10-16(11-13-23)6-7-17-8-9-20-21(14-17)27-15-26-20/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 367.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 46086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).