methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate

C17H24N2O3 — CID 110803251

IUPACmethyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-3-4-5-14-6-8-15(9-7-14)16(20)18-10-12-19(13-11-18)17(21)22-2/h6-9H,3-5,10-13H2,1-2H3
InChIKeyJTZDSXSJOFQGCJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate

methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate (PubChem CID 110803251) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
PubChem CID110803251
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-3-4-5-14-6-8-15(9-7-14)16(20)18-10-12-19(13-11-18)17(21)22-2/h6-9H,3-5,10-13H2,1-2H3
InChIKeyJTZDSXSJOFQGCJ-UHFFFAOYSA-N
XLogP2.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
CID 61042721
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
(4-butylphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249343
3-[4-(4-butylbenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814673

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate (CID 110803251) is methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate is CCCCc1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate?
The InChIKey is JTZDSXSJOFQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-4-5-14-6-8-15(9-7-14)16(20)18-10-12-19(13-11-18)17(21)22-2/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate?
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110803251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).