4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid

C19H21N3O3 — CID 15356133

IUPAC4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c23-18(24)16-6-8-17(9-7-16)21-10-12-22(13-11-21)19(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)(H,23,24)
InChIKeyXJZRWYPWIZKKMB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.42
Rot. Bonds4

About 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid

4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid (PubChem CID 15356133) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
PubChem CID15356133
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c23-18(24)16-6-8-17(9-7-16)21-10-12-22(13-11-21)19(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)(H,23,24)
InChIKeyXJZRWYPWIZKKMB-UHFFFAOYSA-N
XLogP2.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-benzyl-4-(4-bromophenyl)piperazine-1-carboxamide
CID 113106592
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
N-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35688690
4-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxamide
CID 60570095
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
N-benzylazonane-1-carboxamide
CID 130689649
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid (CID 15356133) is 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid?
The InChIKey is XJZRWYPWIZKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(24)16-6-8-17(9-7-16)21-10-12-22(13-11-21)19(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)(H,23,24).
What are the key properties of 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid?
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 15356133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).