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

C15H22N2O3 — CID 65055872

IUPAC2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCc1cc(CN2CCN(CC(=O)O)CC2)cc(C)c1O
InChIInChI=1S/C15H22N2O3/c1-11-7-13(8-12(2)15(11)20)9-16-3-5-17(6-4-16)10-14(18)19/h7-8,20H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyPEZNSYVXJQRHNV-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.21
Rot. Bonds4

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

2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 65055872) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID65055872
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCc1cc(CN2CCN(CC(=O)O)CC2)cc(C)c1O
InChIInChI=1S/C15H22N2O3/c1-11-7-13(8-12(2)15(11)20)9-16-3-5-17(6-4-16)10-14(18)19/h7-8,20H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyPEZNSYVXJQRHNV-UHFFFAOYSA-N
XLogP1.21
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
2,6-dimethyl-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 78907234
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143674342
N-(2-ethylphenyl)-2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetamide
CID 29106292
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol
CID 91439677
1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063506
5-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 154867422
CID 156826779
CID 156826779
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid (CID 65055872) is 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid is Cc1cc(CN2CCN(CC(=O)O)CC2)cc(C)c1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is PEZNSYVXJQRHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-7-13(8-12(2)15(11)20)9-16-3-5-17(6-4-16)10-14(18)19/h7-8,20H,3-6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 65055872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).