1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate

C21H33N3O2 — CID 174577813

IUPAC1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OC(C)N1CCN(C2(C)CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-18(26-19(2)25)23-13-15-24(16-14-23)21(3)9-11-22(12-10-21)17-20-7-5-4-6-8-20/h4-8,18H,9-17H2,1-3H3
InChIKeyVEWIBTOUIUYUAQ-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.57
Rot. Bonds5

About 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate

1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate (PubChem CID 174577813) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate
PubChem CID174577813
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OC(C)N1CCN(C2(C)CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-18(26-19(2)25)23-13-15-24(16-14-23)21(3)9-11-22(12-10-21)17-20-7-5-4-6-8-20/h4-8,18H,9-17H2,1-3H3
InChIKeyVEWIBTOUIUYUAQ-UHFFFAOYSA-N
XLogP2.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl acetate
CID 174615690
2-[1-(4-benzylpiperazin-1-yl)ethoxy]acetic acid
CID 140993599
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
3-(1-benzyl-4-hydroxypiperidin-4-yl)pentan-2-one
CID 145155415
1-benzyl-4-(2-methylpropyl)piperidin-4-ol
CID 83693176
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
1-benzyl-4-(butan-2-ylamino)piperidine-4-carboxylic acid
CID 61024423
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate?
The IUPAC name of 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate (CID 174577813) is 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate?
The canonical SMILES for 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate is CC(=O)OC(C)N1CCN(C2(C)CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate?
The InChIKey is VEWIBTOUIUYUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-18(26-19(2)25)23-13-15-24(16-14-23)21(3)9-11-22(12-10-21)17-20-7-5-4-6-8-20/h4-8,18H,9-17H2,1-3H3.
What are the key properties of 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate?
1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate has a molecular weight of 359.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 174577813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).