methyl 2-(3-butylpiperazin-1-yl)benzoate

C16H24N2O2 — CID 44829015

IUPACmethyl 2-(3-butylpiperazin-1-yl)benzoate
SMILESCCCCC1CN(c2ccccc2C(=O)OC)CCN1
InChIInChI=1S/C16H24N2O2/c1-3-4-7-13-12-18(11-10-17-13)15-9-6-5-8-14(15)16(19)20-2/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3
InChIKeyQSFWKBIVBSPJGC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-(3-butylpiperazin-1-yl)benzoate

methyl 2-(3-butylpiperazin-1-yl)benzoate (PubChem CID 44829015) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-(3-butylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-butylpiperazin-1-yl)benzoate
PubChem CID44829015
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-(3-butylpiperazin-1-yl)benzoate
SMILESCCCCC1CN(c2ccccc2C(=O)OC)CCN1
InChIInChI=1S/C16H24N2O2/c1-3-4-7-13-12-18(11-10-17-13)15-9-6-5-8-14(15)16(19)20-2/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3
InChIKeyQSFWKBIVBSPJGC-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
CID 117026977
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
CID 75088513
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
methyl 2-(2-butylpiperazin-1-yl)benzoate
CID 75088525
3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride
CID 69216760
1-[2-(methoxymethyl)phenyl]-3-propylpiperazine
CID 64925936
(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-butylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-(3-butylpiperazin-1-yl)benzoate (CID 44829015) is methyl 2-(3-butylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(3-butylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-(3-butylpiperazin-1-yl)benzoate is CCCCC1CN(c2ccccc2C(=O)OC)CCN1.
What is the InChIKey of methyl 2-(3-butylpiperazin-1-yl)benzoate?
The InChIKey is QSFWKBIVBSPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-7-13-12-18(11-10-17-13)15-9-6-5-8-14(15)16(19)20-2/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3.
What are the key properties of methyl 2-(3-butylpiperazin-1-yl)benzoate?
methyl 2-(3-butylpiperazin-1-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-butylpiperazin-1-yl)benzoate is sourced from PubChem (CID 44829015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).