[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride

C19H28ClN3O5 — CID 120921266

IUPAC[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1OC.Cl
InChIInChI=1S/C19H27N3O5.ClH/c1-13-17(20-6-11-27-13)19(24)22-9-7-21(8-10-22)18(23)14-4-5-15(25-2)16(12-14)26-3;/h4-5,12-13,17,20H,6-11H2,1-3H3;1H/t13-,17+;/m1./s1
InChIKeyNBNDQDWCYCUGSI-YNDBEVAQSA-N
MW413.90 g/mol
LogP0.79
Rot. Bonds4

About [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride (PubChem CID 120921266) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
PubChem CID120921266
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Name[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1OC.Cl
InChIInChI=1S/C19H27N3O5.ClH/c1-13-17(20-6-11-27-13)19(24)22-9-7-21(8-10-22)18(23)14-4-5-15(25-2)16(12-14)26-3;/h4-5,12-13,17,20H,6-11H2,1-3H3;1H/t13-,17+;/m1./s1
InChIKeyNBNDQDWCYCUGSI-YNDBEVAQSA-N
XLogP0.79
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120927171
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120919943
1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]ethanone
CID 120916623
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120926032
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[(2R,3S)-2-methylmorpholin-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120930831
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-4-yl]-phenylmethanone;hydrochloride
CID 120920722
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120938012
2-methyl-2-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propanamide;dihydrochloride
CID 120942422

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride (CID 120921266) is [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride is COc1ccc(C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1OC.Cl.
What is the InChIKey of [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride?
The InChIKey is NBNDQDWCYCUGSI-YNDBEVAQSA-N. The full InChI is InChI=1S/C19H27N3O5.ClH/c1-13-17(20-6-11-27-13)19(24)22-9-7-21(8-10-22)18(23)14-4-5-15(25-2)16(12-14)26-3;/h4-5,12-13,17,20H,6-11H2,1-3H3;1H/t13-,17+;/m1./s1.
What are the key properties of [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride?
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120921266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).