4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

C21H32N2O3 — CID 22054664

IUPAC4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC(N3CCCC3)CC2)cc1OC
InChIInChI=1S/C21H32N2O3/c1-25-19-9-8-17(16-20(19)26-2)6-5-7-21(24)23-14-10-18(11-15-23)22-12-3-4-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3
InChIKeyQDYRBKUNOROZFF-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.11
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 22054664) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
PubChem CID22054664
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC(N3CCCC3)CC2)cc1OC
InChIInChI=1S/C21H32N2O3/c1-25-19-9-8-17(16-20(19)26-2)6-5-7-21(24)23-14-10-18(11-15-23)22-12-3-4-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3
InChIKeyQDYRBKUNOROZFF-UHFFFAOYSA-N
XLogP3.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113121872
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42881854
1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (CID 22054664) is 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is COc1ccc(CCCC(=O)N2CCC(N3CCCC3)CC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is QDYRBKUNOROZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-25-19-9-8-17(16-20(19)26-2)6-5-7-21(24)23-14-10-18(11-15-23)22-12-3-4-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 22054664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).