1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone

C22H34N2O3 — CID 124687445

IUPAC1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
SMILESCOc1ccc(CC[C@H]2CCCCN2C(=O)CC2CCNCC2)cc1OC
InChIInChI=1S/C22H34N2O3/c1-26-20-9-7-17(15-21(20)27-2)6-8-19-5-3-4-14-24(19)22(25)16-18-10-12-23-13-11-18/h7,9,15,18-19,23H,3-6,8,10-14,16H2,1-2H3/t19-/m1/s1
InChIKeyVJWSBMBIBCBHCB-LJQANCHMSA-N
MW374.53 g/mol
LogP3.41
Rot. Bonds7

About 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone

1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 124687445) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
PubChem CID124687445
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
SMILESCOc1ccc(CC[C@H]2CCCCN2C(=O)CC2CCNCC2)cc1OC
InChIInChI=1S/C22H34N2O3/c1-26-20-9-7-17(15-21(20)27-2)6-8-19-5-3-4-14-24(19)22(25)16-18-10-12-23-13-11-18/h7,9,15,18-19,23H,3-6,8,10-14,16H2,1-2H3/t19-/m1/s1
InChIKeyVJWSBMBIBCBHCB-LJQANCHMSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-(3,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-2-one;hydrochloride
CID 67928685
2-[(2R)-1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 70676957
1-(2-ethylazepan-1-yl)-2-piperidin-4-ylethanone
CID 112701871
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 52515299
[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 95350745
1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45208411
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
1-(2-ethylpyrrolidin-1-yl)-2-piperidin-4-ylethanone
CID 60974700
[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 56563920

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone (CID 124687445) is 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone is COc1ccc(CC[C@H]2CCCCN2C(=O)CC2CCNCC2)cc1OC.
What is the InChIKey of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is VJWSBMBIBCBHCB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-26-20-9-7-17(15-21(20)27-2)6-8-19-5-3-4-14-24(19)22(25)16-18-10-12-23-13-11-18/h7,9,15,18-19,23H,3-6,8,10-14,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone?
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 374.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 124687445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).