3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid

C20H23N3O3 — CID 122028905

IUPAC3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
SMILESCc1cccc(NC(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-15-4-2-7-18(12-15)21-20(26)23-10-8-22(9-11-23)14-16-5-3-6-17(13-16)19(24)25/h2-7,12-13H,8-11,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyDRGHNFZLCHXZNN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.04
Rot. Bonds4

About 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid

3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028905) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID122028905
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
SMILESCc1cccc(NC(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-15-4-2-7-18(12-15)21-20(26)23-10-8-22(9-11-23)14-16-5-3-6-17(13-16)19(24)25/h2-7,12-13H,8-11,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyDRGHNFZLCHXZNN-UHFFFAOYSA-N
XLogP3.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
CID 119958643
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(2-cyanophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106907
N-[2-(3-acetylanilino)-2-oxoethyl]-4-benzylpiperazine-1-carboxamide
CID 51043444
4-(2-methylbutan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 130320192

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid (CID 122028905) is 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid is Cc1cccc(NC(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is DRGHNFZLCHXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-4-2-7-18(12-15)21-20(26)23-10-8-22(9-11-23)14-16-5-3-6-17(13-16)19(24)25/h2-7,12-13H,8-11,14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid?
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).