methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate

C16H21ClN2O3 — CID 113078614

IUPACmethyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
SMILESCCCC(=O)N1CCN(c2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-15(20)19-9-7-18(8-10-19)14-11-12(16(21)22-2)5-6-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyCLYYAXNWPQWSDP-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.58
Rot. Bonds4

About methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate

methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate (PubChem CID 113078614) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
PubChem CID113078614
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
SMILESCCCC(=O)N1CCN(c2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-15(20)19-9-7-18(8-10-19)14-11-12(16(21)22-2)5-6-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyCLYYAXNWPQWSDP-UHFFFAOYSA-N
XLogP2.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
methyl 4-chloro-3-[4-(dimethylsulfamoyl)piperazin-1-yl]benzoate
CID 113078664
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate?
The IUPAC name of methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate (CID 113078614) is methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate.
What is the SMILES notation for methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate?
The canonical SMILES for methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate is CCCC(=O)N1CCN(c2cc(C(=O)OC)ccc2Cl)CC1.
What is the InChIKey of methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate?
The InChIKey is CLYYAXNWPQWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-4-15(20)19-9-7-18(8-10-19)14-11-12(16(21)22-2)5-6-13(14)17/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate?
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate has a molecular weight of 324.81 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate is sourced from PubChem (CID 113078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).