methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate

C17H25N3O3 — CID 113103909

IUPACmethyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
SMILESCCCCNC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-3-4-8-18-17(22)20-11-9-19(10-12-20)15-7-5-6-14(13-15)16(21)23-2/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,22)
InChIKeyKZNYNZNJRDNEIY-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate

methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113103909) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113103909
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
SMILESCCCCNC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-3-4-8-18-17(22)20-11-9-19(10-12-20)15-7-5-6-14(13-15)16(21)23-2/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,22)
InChIKeyKZNYNZNJRDNEIY-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
CID 113109215
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
4-(3,4-dimethoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110884
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-(3-acetylphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110202
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate (CID 113103909) is methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate is CCCCNC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is KZNYNZNJRDNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-4-8-18-17(22)20-11-9-19(10-12-20)15-7-5-6-14(13-15)16(21)23-2/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,22).
What are the key properties of methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate?
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 319.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113103909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).