1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C22H34N2O2 — CID 42862683

IUPAC1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CN(C(=O)C(C)C)CC2CN2CCC(C)CC2)cc1
InChIInChI=1S/C22H34N2O2/c1-16(2)22(25)24-14-19(13-23-11-9-17(3)10-12-23)21(15-24)18-5-7-20(26-4)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3
InChIKeyFDKURMFOMGELOE-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.63
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 42862683) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID42862683
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CN(C(=O)C(C)C)CC2CN2CCC(C)CC2)cc1
InChIInChI=1S/C22H34N2O2/c1-16(2)22(25)24-14-19(13-23-11-9-17(3)10-12-23)21(15-24)18-5-7-20(26-4)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3
InChIKeyFDKURMFOMGELOE-UHFFFAOYSA-N
XLogP3.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 42862683) is 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one is COc1ccc(C2CN(C(=O)C(C)C)CC2CN2CCC(C)CC2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is FDKURMFOMGELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-16(2)22(25)24-14-19(13-23-11-9-17(3)10-12-23)21(15-24)18-5-7-20(26-4)8-6-18/h5-8,16-17,19,21H,9-15H2,1-4H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 358.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42862683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).