(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C21H34ClN3O3 — CID 120996428

IUPAC(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCCOc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1OCCC.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-3-13-26-19-6-5-17(15-20(19)27-14-4-2)21(25)24-10-7-18(16-24)23-11-8-22-9-12-23;/h5-6,15,18,22H,3-4,7-14,16H2,1-2H3;1H
InChIKeyMWISHQNPSFTRJJ-UHFFFAOYSA-N
MW411.97 g/mol
LogP2.81
Rot. Bonds8

About (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996428) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996428
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCCOc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1OCCC.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-3-13-26-19-6-5-17(15-20(19)27-14-4-2)21(25)24-10-7-18(16-24)23-11-8-22-9-12-23;/h5-6,15,18,22H,3-4,7-14,16H2,1-2H3;1H
InChIKeyMWISHQNPSFTRJJ-UHFFFAOYSA-N
XLogP2.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
CID 120997687
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089
(3,4-dipropoxyphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472994
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
CID 120994357
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646

Frequently Asked Questions

What is the IUPAC name of (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996428) is (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is CCCOc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1OCCC.Cl.
What is the InChIKey of (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is MWISHQNPSFTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.ClH/c1-3-13-26-19-6-5-17(15-20(19)27-14-4-2)21(25)24-10-7-18(16-24)23-11-8-22-9-12-23;/h5-6,15,18,22H,3-4,7-14,16H2,1-2H3;1H.
What are the key properties of (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).