1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid

C22H24N4O5 — CID 118112386

IUPAC1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid
SMILESCc1cc(C(N)C2(C(=O)O)CCCCC2C(=O)O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H24N4O5/c1-12-10-13(19(23)22(21(30)31)9-5-4-6-14(22)20(28)29)18(27)17(11-12)26-24-15-7-2-3-8-16(15)25-26/h2-3,7-8,10-11,14,19,27H,4-6,9,23H2,1H3,(H,28,29)(H,30,31)
InChIKeyDFGXVIPGNFDBNQ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.78
Rot. Bonds5

About 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid

1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 118112386) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID118112386
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid
SMILESCc1cc(C(N)C2(C(=O)O)CCCCC2C(=O)O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H24N4O5/c1-12-10-13(19(23)22(21(30)31)9-5-4-6-14(22)20(28)29)18(27)17(11-12)26-24-15-7-2-3-8-16(15)25-26/h2-3,7-8,10-11,14,19,27H,4-6,9,23H2,1H3,(H,28,29)(H,30,31)
InChIKeyDFGXVIPGNFDBNQ-UHFFFAOYSA-N
XLogP2.78
TPSA151.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid (CID 118112386) is 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid is Cc1cc(C(N)C2(C(=O)O)CCCCC2C(=O)O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is DFGXVIPGNFDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-12-10-13(19(23)22(21(30)31)9-5-4-6-14(22)20(28)29)18(27)17(11-12)26-24-15-7-2-3-8-16(15)25-26/h2-3,7-8,10-11,14,19,27H,4-6,9,23H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid?
1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 118112386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).