1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C26H35N3O3 — CID 55410542

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C26H35N3O3/c1-20-7-4-5-8-21(20)18-27-13-15-28(16-14-27)19-26(30)29-12-6-9-24(29)23-17-22(31-2)10-11-25(23)32-3/h4-5,7-8,10-11,17,24H,6,9,12-16,18-19H2,1-3H3
InChIKeyKAONAYVWXNSTCI-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.49
Rot. Bonds7

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 55410542) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID55410542
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C26H35N3O3/c1-20-7-4-5-8-21(20)18-27-13-15-28(16-14-27)19-26(30)29-12-6-9-24(29)23-17-22(31-2)10-11-25(23)32-3/h4-5,7-8,10-11,17,24H,6,9,12-16,18-19H2,1-3H3
InChIKeyKAONAYVWXNSTCI-UHFFFAOYSA-N
XLogP3.49
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 17417237
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 55433882
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 55685739
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377631
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377637
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 55410542) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccccc3C)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KAONAYVWXNSTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20-7-4-5-8-21(20)18-27-13-15-28(16-14-27)19-26(30)29-12-6-9-24(29)23-17-22(31-2)10-11-25(23)32-3/h4-5,7-8,10-11,17,24H,6,9,12-16,18-19H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 437.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55410542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).