methyl 4-(3-butylpiperazin-1-yl)benzoate

C16H24N2O2 — CID 44828984

IUPACmethyl 4-(3-butylpiperazin-1-yl)benzoate
SMILESCCCCC1CN(c2ccc(C(=O)OC)cc2)CCN1
InChIInChI=1S/C16H24N2O2/c1-3-4-5-14-12-18(11-10-17-14)15-8-6-13(7-9-15)16(19)20-2/h6-9,14,17H,3-5,10-12H2,1-2H3
InChIKeyHWVNOINYQFZFED-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-(3-butylpiperazin-1-yl)benzoate

methyl 4-(3-butylpiperazin-1-yl)benzoate (PubChem CID 44828984) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-(3-butylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-butylpiperazin-1-yl)benzoate
PubChem CID44828984
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-(3-butylpiperazin-1-yl)benzoate
SMILESCCCCC1CN(c2ccc(C(=O)OC)cc2)CCN1
InChIInChI=1S/C16H24N2O2/c1-3-4-5-14-12-18(11-10-17-14)15-8-6-13(7-9-15)16(19)20-2/h6-9,14,17H,3-5,10-12H2,1-2H3
InChIKeyHWVNOINYQFZFED-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-butylpiperazin-1-yl)benzoate
CID 44829015
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate
CID 45072946
1-(4-chlorophenyl)-3-propylpiperazine
CID 64925256
1-(4-bromophenyl)-3-propylpiperazine
CID 64925281
methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
CID 45072914
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072864
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
CID 134413903
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-butylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-(3-butylpiperazin-1-yl)benzoate (CID 44828984) is methyl 4-(3-butylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-butylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-butylpiperazin-1-yl)benzoate is CCCCC1CN(c2ccc(C(=O)OC)cc2)CCN1.
What is the InChIKey of methyl 4-(3-butylpiperazin-1-yl)benzoate?
The InChIKey is HWVNOINYQFZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-5-14-12-18(11-10-17-14)15-8-6-13(7-9-15)16(19)20-2/h6-9,14,17H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 4-(3-butylpiperazin-1-yl)benzoate?
methyl 4-(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 4-(3-butylpiperazin-1-yl)benzoate is sourced from PubChem (CID 44828984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).