2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one

C20H29NO3 — CID 110628517

IUPAC2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)C(C)C3CC3)CC2)cc1OC
InChIInChI=1S/C20H29NO3/c1-14(17-5-6-17)20(22)21-10-8-15(9-11-21)12-16-4-7-18(23-2)19(13-16)24-3/h4,7,13-15,17H,5-6,8-12H2,1-3H3
InChIKeyPUZWVRGSEVBDOI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.53
Rot. Bonds6

About 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one

2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 110628517) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one
PubChem CID110628517
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CC2CCN(C(=O)C(C)C3CC3)CC2)cc1OC
InChIInChI=1S/C20H29NO3/c1-14(17-5-6-17)20(22)21-10-8-15(9-11-21)12-16-4-7-18(23-2)19(13-16)24-3/h4,7,13-15,17H,5-6,8-12H2,1-3H3
InChIKeyPUZWVRGSEVBDOI-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 110289562
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628515
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 15391990
2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549
2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611377
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] (3R)-3-aminopyrrolidine-1-carboxylate
CID 71512726
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one (CID 110628517) is 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one is COc1ccc(CC2CCN(C(=O)C(C)C3CC3)CC2)cc1OC.
What is the InChIKey of 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PUZWVRGSEVBDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(17-5-6-17)20(22)21-10-8-15(9-11-21)12-16-4-7-18(23-2)19(13-16)24-3/h4,7,13-15,17H,5-6,8-12H2,1-3H3.
What are the key properties of 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one?
2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110628517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).