methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate

C21H33N3O2 — CID 174372463

IUPACmethyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate
SMILESCOC(=O)CCC1CNCC(CC2CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C21H33N3O2/c1-26-21(25)8-7-19-14-22-15-20(23-19)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-6,17,19-20,22-23H,7-16H2,1H3
InChIKeyJQRMYQVFGBBSBG-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.17
Rot. Bonds7

About methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate

methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate (PubChem CID 174372463) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate
PubChem CID174372463
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Namemethyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate
SMILESCOC(=O)CCC1CNCC(CC2CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C21H33N3O2/c1-26-21(25)8-7-19-14-22-15-20(23-19)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-6,17,19-20,22-23H,7-16H2,1H3
InChIKeyJQRMYQVFGBBSBG-UHFFFAOYSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
N-[(1-benzylpiperidin-4-yl)methyl]-3-piperidin-3-ylbutanamide
CID 119864188
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
1-benzyl-4-(pyrrolidin-2-ylmethyl)piperidine
CID 82665559
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
methyl 2-[[4-(1-benzylpiperidin-4-yl)oxypiperidine-1-carbonyl]amino]acetate
CID 91916458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate?
The IUPAC name of methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate (CID 174372463) is methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate is COC(=O)CCC1CNCC(CC2CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate?
The InChIKey is JQRMYQVFGBBSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-26-21(25)8-7-19-14-22-15-20(23-19)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-6,17,19-20,22-23H,7-16H2,1H3.
What are the key properties of methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate?
methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate has a molecular weight of 359.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate is sourced from PubChem (CID 174372463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).