[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride

C19H26ClN3O5 — CID 120921280

IUPAC[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
SMILESCl.NCC1(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CCOCC1
InChIInChI=1S/C19H25N3O5.ClH/c20-12-19(3-9-25-10-4-19)18(24)22-7-5-21(6-8-22)17(23)14-1-2-15-16(11-14)27-13-26-15;/h1-2,11H,3-10,12-13,20H2;1H
InChIKeyNHDCJOHMGZRVOA-UHFFFAOYSA-N
MW411.89 g/mol
LogP0.88
Rot. Bonds3

About [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride

[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride (PubChem CID 120921280) has the molecular formula C19H26ClN3O5 and a molecular weight of 411.89 g/mol. Its IUPAC name is [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
PubChem CID120921280
Molecular FormulaC19H26ClN3O5
Molecular Weight411.89 g/mol
Exact Mass411.16
IUPAC Name[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
SMILESCl.NCC1(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CCOCC1
InChIInChI=1S/C19H25N3O5.ClH/c20-12-19(3-9-25-10-4-19)18(24)22-7-5-21(6-8-22)17(23)14-1-2-15-16(11-14)27-13-26-15;/h1-2,11H,3-10,12-13,20H2;1H
InChIKeyNHDCJOHMGZRVOA-UHFFFAOYSA-N
XLogP0.88
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride with MolForge

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Related Compounds

[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 120922370
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422667
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
[4-(aminomethyl)oxan-4-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120937664
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171

Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The IUPAC name of [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride (CID 120921280) is [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The canonical SMILES for [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride is Cl.NCC1(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CCOCC1.
What is the InChIKey of [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The InChIKey is NHDCJOHMGZRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5.ClH/c20-12-19(3-9-25-10-4-19)18(24)22-7-5-21(6-8-22)17(23)14-1-2-15-16(11-14)27-13-26-15;/h1-2,11H,3-10,12-13,20H2;1H.
What are the key properties of [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 120921280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).