methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate

C17H25N3O3 — CID 113104367

IUPACmethyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
SMILESCCC(C)NC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-4-13(2)18-17(22)20-10-8-19(9-11-20)15-7-5-6-14(12-15)16(21)23-3/h5-7,12-13H,4,8-11H2,1-3H3,(H,18,22)
InChIKeyKAQLSFSKHLPMRH-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate

methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113104367) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113104367
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
SMILESCCC(C)NC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-4-13(2)18-17(22)20-10-8-19(9-11-20)15-7-5-6-14(12-15)16(21)23-3/h5-7,12-13H,4,8-11H2,1-3H3,(H,18,22)
InChIKeyKAQLSFSKHLPMRH-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
4-(3-acetamidophenyl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104364
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
N-butan-2-yl-4-(3-cyanophenyl)piperazine-1-carboxamide
CID 113104404
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
CID 113110616
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate (CID 113104367) is methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate is CCC(C)NC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is KAQLSFSKHLPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-13(2)18-17(22)20-10-8-19(9-11-20)15-7-5-6-14(12-15)16(21)23-3/h5-7,12-13H,4,8-11H2,1-3H3,(H,18,22).
What are the key properties of methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate?
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 319.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113104367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).