2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid

C15H21N3O3 — CID 61189511

IUPAC2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C)cc(NC(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-7-12(2)9-13(8-11)16-15(21)18-5-3-17(4-6-18)10-14(19)20/h7-9H,3-6,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyYGXJNLBVKBESHF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.54
Rot. Bonds3

About 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 61189511) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID61189511
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C)cc(NC(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-7-12(2)9-13(8-11)16-15(21)18-5-3-17(4-6-18)10-14(19)20/h7-9H,3-6,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyYGXJNLBVKBESHF-UHFFFAOYSA-N
XLogP1.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
2-[4-(3,5-dimethylphenyl)piperazin-1-yl]acetic acid
CID 82118959
2-[4-[(4-chloro-3-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61468063
2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 107601827
3-[4-[(5-methyl-3-pyridinyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 107586068
2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 62901981
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 119934690
4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
CID 119958643
4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 77011865
2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61186245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid (CID 61189511) is 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid is Cc1cc(C)cc(NC(=O)N2CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is YGXJNLBVKBESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-7-12(2)9-13(8-11)16-15(21)18-5-3-17(4-6-18)10-14(19)20/h7-9H,3-6,10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61189511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).