3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol

C21H35N3O2 — CID 29028751

IUPAC3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(N2CCN([C@H]3CCCN(CC(C)(C)CO)C3)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-21(2,17-25)16-22-10-4-5-19(15-22)24-13-11-23(12-14-24)18-6-8-20(26-3)9-7-18/h6-9,19,25H,4-5,10-17H2,1-3H3/t19-/m0/s1
InChIKeyCMELNRRWBCRIOC-IBGZPJMESA-N
MW361.53 g/mol
LogP2.30
Rot. Bonds6

About 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol

3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol (PubChem CID 29028751) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
PubChem CID29028751
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(N2CCN([C@H]3CCCN(CC(C)(C)CO)C3)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-21(2,17-25)16-22-10-4-5-19(15-22)24-13-11-23(12-14-24)18-6-8-20(26-3)9-7-18/h6-9,19,25H,4-5,10-17H2,1-3H3/t19-/m0/s1
InChIKeyCMELNRRWBCRIOC-IBGZPJMESA-N
XLogP2.30
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 51636421
1-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45233236
1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
CID 45246704
1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 29253860
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45236118
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol (CID 29028751) is 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol is COc1ccc(N2CCN([C@H]3CCCN(CC(C)(C)CO)C3)CC2)cc1.
What is the InChIKey of 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is CMELNRRWBCRIOC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H35N3O2/c1-21(2,17-25)16-22-10-4-5-19(15-22)24-13-11-23(12-14-24)18-6-8-20(26-3)9-7-18/h6-9,19,25H,4-5,10-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol?
3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 361.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 29028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).