1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

C21H30ClN3O4 — CID 119703462

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C1CCCNC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-15(17-3-2-6-22-13-17)11-20(25)23-7-9-24(10-8-23)21(26)16-4-5-18-19(12-16)28-14-27-18;/h4-5,12,15,17,22H,2-3,6-11,13-14H2,1H3;1H
InChIKeyVGWOJDBFTGEDPB-UHFFFAOYSA-N
MW423.94 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119703462) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119703462
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C1CCCNC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-15(17-3-2-6-22-13-17)11-20(25)23-7-9-24(10-8-23)21(26)16-4-5-18-19(12-16)28-14-27-18;/h4-5,12,15,17,22H,2-3,6-11,13-14H2,1H3;1H
InChIKeyVGWOJDBFTGEDPB-UHFFFAOYSA-N
XLogP2.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119773302
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119740240
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119699863
N-(1-piperidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119474135
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
N-[3-(morpholine-4-carbonyl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119712326
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119703462) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C1CCCNC1.Cl.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is VGWOJDBFTGEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.ClH/c1-15(17-3-2-6-22-13-17)11-20(25)23-7-9-24(10-8-23)21(26)16-4-5-18-19(12-16)28-14-27-18;/h4-5,12,15,17,22H,2-3,6-11,13-14H2,1H3;1H.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119703462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).