1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid

C16H18N4O2 — CID 162666102

IUPAC1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid
SMILESCC(C)CN(C)c1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H18N4O2/c1-11(2)8-19(3)15-5-4-13(6-12(15)7-17)20-9-14(16(21)22)18-10-20/h4-6,9-11H,8H2,1-3H3,(H,21,22)
InChIKeyBWOACFVEEYSIMR-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.53
Rot. Bonds5

About 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid

1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid (PubChem CID 162666102) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid
PubChem CID162666102
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid
SMILESCC(C)CN(C)c1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H18N4O2/c1-11(2)8-19(3)15-5-4-13(6-12(15)7-17)20-9-14(16(21)22)18-10-20/h4-6,9-11H,8H2,1-3H3,(H,21,22)
InChIKeyBWOACFVEEYSIMR-UHFFFAOYSA-N
XLogP2.53
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid (CID 162666102) is 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid is CC(C)CN(C)c1ccc(-n2cnc(C(=O)O)c2)cc1C#N.
What is the InChIKey of 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid?
The InChIKey is BWOACFVEEYSIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11(2)8-19(3)15-5-4-13(6-12(15)7-17)20-9-14(16(21)22)18-10-20/h4-6,9-11H,8H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid?
1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-[methyl(2-methylpropyl)amino]phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162666102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).