(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C18H28ClN3O2 — CID 120994361

IUPAC(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-3-23-17-12-15(5-4-14(17)2)18(22)21-9-6-16(13-21)20-10-7-19-8-11-20;/h4-5,12,16,19H,3,6-11,13H2,1-2H3;1H
InChIKeyYZWQRJKXXBMNRE-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.94
Rot. Bonds4

About (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120994361) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120994361
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-3-23-17-12-15(5-4-14(17)2)18(22)21-9-6-16(13-21)20-10-7-19-8-11-20;/h4-5,12,16,19H,3,6-11,13H2,1-2H3;1H
InChIKeyYZWQRJKXXBMNRE-UHFFFAOYSA-N
XLogP1.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
CID 120997687
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(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
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
CID 120997842
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120994361) is (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is CCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1C.Cl.
What is the InChIKey of (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is YZWQRJKXXBMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-3-23-17-12-15(5-4-14(17)2)18(22)21-9-6-16(13-21)20-10-7-19-8-11-20;/h4-5,12,16,19H,3,6-11,13H2,1-2H3;1H.
What are the key properties of (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120994361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).