benzyl 3-(4-butylpiperazin-1-yl)propanoate

C18H28N2O2 — CID 20795375

IUPACbenzyl 3-(4-butylpiperazin-1-yl)propanoate
SMILESCCCCN1CCN(CCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-3-10-19-12-14-20(15-13-19)11-9-18(21)22-16-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3
InChIKeyLOCLTRBKHHTSMY-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.54
Rot. Bonds8

About benzyl 3-(4-butylpiperazin-1-yl)propanoate

benzyl 3-(4-butylpiperazin-1-yl)propanoate (PubChem CID 20795375) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is benzyl 3-(4-butylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-butylpiperazin-1-yl)propanoate
PubChem CID20795375
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namebenzyl 3-(4-butylpiperazin-1-yl)propanoate
SMILESCCCCN1CCN(CCC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-3-10-19-12-14-20(15-13-19)11-9-18(21)22-16-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3
InChIKeyLOCLTRBKHHTSMY-UHFFFAOYSA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl heptadecanoate
CID 522569
2-[4,7-bis(carboxylatomethyl)-10-(5-oxo-5-phenylmethoxypentyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;thulium
CID 58455082
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
4-O-benzyl 1-O-octyl butanedioate
CID 528266
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl butanoate;propanoic acid
CID 175271849
benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22971865
benzyl 4-oxoheptanoate
CID 172815327

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-butylpiperazin-1-yl)propanoate?
The IUPAC name of benzyl 3-(4-butylpiperazin-1-yl)propanoate (CID 20795375) is benzyl 3-(4-butylpiperazin-1-yl)propanoate.
What is the SMILES notation for benzyl 3-(4-butylpiperazin-1-yl)propanoate?
The canonical SMILES for benzyl 3-(4-butylpiperazin-1-yl)propanoate is CCCCN1CCN(CCC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 3-(4-butylpiperazin-1-yl)propanoate?
The InChIKey is LOCLTRBKHHTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-3-10-19-12-14-20(15-13-19)11-9-18(21)22-16-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3.
What are the key properties of benzyl 3-(4-butylpiperazin-1-yl)propanoate?
benzyl 3-(4-butylpiperazin-1-yl)propanoate has a molecular weight of 304.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-butylpiperazin-1-yl)propanoate is sourced from PubChem (CID 20795375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).