1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride

C20H30ClN3O3 — CID 120929572

IUPAC1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C2(CN)CCOCC2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-16-4-2-3-5-17(16)14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20;/h2-5H,6-15,21H2,1H3;1H
InChIKeyUIQOWOYYCBOLNK-UHFFFAOYSA-N
MW395.93 g/mol
LogP1.39
Rot. Bonds4

About 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride (PubChem CID 120929572) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
PubChem CID120929572
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C2(CN)CCOCC2)CC1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-16-4-2-3-5-17(16)14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20;/h2-5H,6-15,21H2,1H3;1H
InChIKeyUIQOWOYYCBOLNK-UHFFFAOYSA-N
XLogP1.39
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
[4-(aminomethyl)oxan-4-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 120931313
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706
[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120930200
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120929707
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 115439212
[4-(aminomethyl)oxan-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120937744
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938039
[4-(aminomethyl)oxan-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 120921219
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(diethylamino)ethanone
CID 120941025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride (CID 120929572) is 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride is Cc1ccccc1CC(=O)N1CCN(C(=O)C2(CN)CCOCC2)CC1.Cl.
What is the InChIKey of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride?
The InChIKey is UIQOWOYYCBOLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-16-4-2-3-5-17(16)14-18(24)22-8-10-23(11-9-22)19(25)20(15-21)6-12-26-13-7-20;/h2-5H,6-15,21H2,1H3;1H.
What are the key properties of 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride?
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120929572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).