[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid

C17H25N3O3 — CID 22016527

IUPAC[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(2)15(18-17(22)23)16(21)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,22,23)
InChIKeyIJECGNPUBVZJFG-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.62
Rot. Bonds5

About [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 22016527) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID22016527
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(2)15(18-17(22)23)16(21)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,22,23)
InChIKeyIJECGNPUBVZJFG-UHFFFAOYSA-N
XLogP1.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 43042153
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 22016527) is [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IJECGNPUBVZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)15(18-17(22)23)16(21)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 319.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 22016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).