1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone

C22H35N3O3 — CID 60503715

IUPAC1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN2CCN(CC(C)C)CC2)c(OC)c1
InChIInChI=1S/C22H35N3O3/c1-17(2)15-23-10-12-24(13-11-23)16-22(26)25-9-5-6-20(25)19-8-7-18(27-3)14-21(19)28-4/h7-8,14,17,20H,5-6,9-13,15-16H2,1-4H3
InChIKeyONTIQKIVLAGKLM-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.64
Rot. Bonds7

About 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 60503715) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID60503715
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN2CCN(CC(C)C)CC2)c(OC)c1
InChIInChI=1S/C22H35N3O3/c1-17(2)15-23-10-12-24(13-11-23)16-22(26)25-9-5-6-20(25)19-8-7-18(27-3)14-21(19)28-4/h7-8,14,17,20H,5-6,9-13,15-16H2,1-4H3
InChIKeyONTIQKIVLAGKLM-UHFFFAOYSA-N
XLogP2.64
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 100842235
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100135
(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone (CID 60503715) is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CN2CCN(CC(C)C)CC2)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is ONTIQKIVLAGKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-17(2)15-23-10-12-24(13-11-23)16-22(26)25-9-5-6-20(25)19-8-7-18(27-3)14-21(19)28-4/h7-8,14,17,20H,5-6,9-13,15-16H2,1-4H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 389.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).