methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate

C16H24N2O2 — CID 61001766

IUPACmethyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
SMILESCCC(C(=O)OC)(c1ccc(C)cc1)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20-3,18-11-9-17-10-12-18)14-7-5-13(2)6-8-14/h5-8,17H,4,9-12H2,1-3H3
InChIKeyNQDTWMJAMBSPRR-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate

methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate (PubChem CID 61001766) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
PubChem CID61001766
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
SMILESCCC(C(=O)OC)(c1ccc(C)cc1)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-4-16(15(19)20-3,18-11-9-17-10-12-18)14-7-5-13(2)6-8-14/h5-8,17H,4,9-12H2,1-3H3
InChIKeyNQDTWMJAMBSPRR-UHFFFAOYSA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
CID 61002494
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
CID 138110757
methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
CID 61002598
ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
CID 115938867
methyl 2-methyl-2-piperazin-1-yloctanoate
CID 54894792
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
CID 60994107
methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate?
The IUPAC name of methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate (CID 61001766) is methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate is CCC(C(=O)OC)(c1ccc(C)cc1)N1CCNCC1.
What is the InChIKey of methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate?
The InChIKey is NQDTWMJAMBSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-16(15(19)20-3,18-11-9-17-10-12-18)14-7-5-13(2)6-8-14/h5-8,17H,4,9-12H2,1-3H3.
What are the key properties of methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate?
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate has a molecular weight of 276.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate is sourced from PubChem (CID 61001766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).