2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

C23H37N3O4 — CID 45204218

IUPAC2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cc2c1OCO2
InChIInChI=1S/C23H37N3O4/c1-17(2)25-7-4-19(5-8-25)26-10-9-24(15-20(26)6-11-27)14-18-12-21(28-3)23-22(13-18)29-16-30-23/h12-13,17,19-20,27H,4-11,14-16H2,1-3H3
InChIKeyKUVYUNDUODTELR-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 45204218) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
PubChem CID45204218
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cc2c1OCO2
InChIInChI=1S/C23H37N3O4/c1-17(2)25-7-4-19(5-8-25)26-10-9-24(15-20(26)6-11-27)14-18-12-21(28-3)23-22(13-18)29-16-30-23/h12-13,17,19-20,27H,4-11,14-16H2,1-3H3
InChIKeyKUVYUNDUODTELR-UHFFFAOYSA-N
XLogP2.17
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(1-propan-2-ylpiperidin-4-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45178979
2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45242285
2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 28685472
2-[(2S)-4-[(2-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51635269
4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 29025292
2-[4-[(4-ethylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45186472
2-[1-cyclopentyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45224960
2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30733316
2-[4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45198197
2-[4-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45243864
2-[(2R)-1-(1-propan-2-ylpiperidin-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 98587542
2-[(2R)-4-[(2,4-difluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98578927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (CID 45204218) is 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is COc1cc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cc2c1OCO2.
What is the InChIKey of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The InChIKey is KUVYUNDUODTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-17(2)25-7-4-19(5-8-25)26-10-9-24(15-20(26)6-11-27)14-18-12-21(28-3)23-22(13-18)29-16-30-23/h12-13,17,19-20,27H,4-11,14-16H2,1-3H3.
What are the key properties of 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 419.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45204218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).