2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid

C22H26N6O3 — CID 18671811

IUPAC2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid
SMILESCC1CN(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(O)c2)C(C)CN1CC(=O)O
InChIInChI=1S/C22H26N6O3/c1-14-12-28(15(2)11-27(14)13-20(30)31)21(18-4-3-5-19(29)10-18)16-6-8-17(9-7-16)22-23-25-26-24-22/h3-10,14-15,21,29H,11-13H2,1-2H3,(H,30,31)(H,23,24,25,26)
InChIKeyDZZPFDSLJQTCQY-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.14
Rot. Bonds6

About 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid

2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid (PubChem CID 18671811) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid
PubChem CID18671811
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid
SMILESCC1CN(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(O)c2)C(C)CN1CC(=O)O
InChIInChI=1S/C22H26N6O3/c1-14-12-28(15(2)11-27(14)13-20(30)31)21(18-4-3-5-19(29)10-18)16-6-8-17(9-7-16)22-23-25-26-24-22/h3-10,14-15,21,29H,11-13H2,1-2H3,(H,30,31)(H,23,24,25,26)
InChIKeyDZZPFDSLJQTCQY-UHFFFAOYSA-N
XLogP2.14
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid (CID 18671811) is 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid is CC1CN(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(O)c2)C(C)CN1CC(=O)O.
What is the InChIKey of 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is DZZPFDSLJQTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-12-28(15(2)11-27(14)13-20(30)31)21(18-4-3-5-19(29)10-18)16-6-8-17(9-7-16)22-23-25-26-24-22/h3-10,14-15,21,29H,11-13H2,1-2H3,(H,30,31)(H,23,24,25,26).
What are the key properties of 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 18671811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).