2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde

C19H20N4O — CID 22603061

IUPAC2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde
SMILESCC(C)C(c1ccc(Nc2ncccc2C=O)cc1)n1ccnc1
InChIInChI=1S/C19H20N4O/c1-14(2)18(23-11-10-20-13-23)15-5-7-17(8-6-15)22-19-16(12-24)4-3-9-21-19/h3-14,18H,1-2H3,(H,21,22)
InChIKeyAQKNCAKMFPQHQR-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde

2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde (PubChem CID 22603061) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde
PubChem CID22603061
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde
SMILESCC(C)C(c1ccc(Nc2ncccc2C=O)cc1)n1ccnc1
InChIInChI=1S/C19H20N4O/c1-14(2)18(23-11-10-20-13-23)15-5-7-17(8-6-15)22-19-16(12-24)4-3-9-21-19/h3-14,18H,1-2H3,(H,21,22)
InChIKeyAQKNCAKMFPQHQR-UHFFFAOYSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde?
The IUPAC name of 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde (CID 22603061) is 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde is CC(C)C(c1ccc(Nc2ncccc2C=O)cc1)n1ccnc1.
What is the InChIKey of 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde?
The InChIKey is AQKNCAKMFPQHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-14(2)18(23-11-10-20-13-23)15-5-7-17(8-6-15)22-19-16(12-24)4-3-9-21-19/h3-14,18H,1-2H3,(H,21,22).
What are the key properties of 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde?
2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde has a molecular weight of 320.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-imidazol-1-yl-2-methylpropyl)anilino]pyridine-3-carbaldehyde is sourced from PubChem (CID 22603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).