3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one

C20H30N2O4 — CID 110608558

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCOCCCN1C(C)CN(C(=O)CCc2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C20H30N2O4/c1-15-12-21(13-16(2)22(15)9-4-10-24-3)20(23)8-6-17-5-7-18-19(11-17)26-14-25-18/h5,7,11,15-16H,4,6,8-10,12-14H2,1-3H3
InChIKeyVWTYEZRNTZELOU-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.31
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 110608558) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID110608558
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCOCCCN1C(C)CN(C(=O)CCc2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C20H30N2O4/c1-15-12-21(13-16(2)22(15)9-4-10-24-3)20(23)8-6-17-5-7-18-19(11-17)26-14-25-18/h5,7,11,15-16H,4,6,8-10,12-14H2,1-3H3
InChIKeyVWTYEZRNTZELOU-UHFFFAOYSA-N
XLogP2.31
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110602191
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113910
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
CID 110616550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 110608558) is 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one is COCCCN1C(C)CN(C(=O)CCc2ccc3c(c2)OCO3)CC1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is VWTYEZRNTZELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-15-12-21(13-16(2)22(15)9-4-10-24-3)20(23)8-6-17-5-7-18-19(11-17)26-14-25-18/h5,7,11,15-16H,4,6,8-10,12-14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 110608558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).