1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one

C20H29NO3 — CID 51103888

IUPAC1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)CCC3CCCO3)CC2)cc1
InChIInChI=1S/C20H29NO3/c1-23-18-6-4-16(5-7-18)15-17-10-12-21(13-11-17)20(22)9-8-19-3-2-14-24-19/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyHGEHHMIKMWQVQK-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one

1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 51103888) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID51103888
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)CCC3CCCO3)CC2)cc1
InChIInChI=1S/C20H29NO3/c1-23-18-6-4-16(5-7-18)15-17-10-12-21(13-11-17)20(22)9-8-19-3-2-14-24-19/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyHGEHHMIKMWQVQK-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-[4-[2-[(2S)-oxolan-2-yl]ethyl]piperazin-1-yl]ethanone
CID 99858408
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
1-(4-benzylpiperidin-1-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propan-1-one
CID 42593363
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
3-[1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42160228
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110416061

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one (CID 51103888) is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one is COc1ccc(CC2CCN(C(=O)CCC3CCCO3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is HGEHHMIKMWQVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-23-18-6-4-16(5-7-18)15-17-10-12-21(13-11-17)20(22)9-8-19-3-2-14-24-19/h4-7,17,19H,2-3,8-15H2,1H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 51103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).