2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C18H17ClN4O2 — CID 90407377

IUPAC2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccccc3Cl)cn2)c1
InChIInChI=1S/C18H17ClN4O2/c19-15-4-2-1-3-14(15)10-20-7-8-23-11-17(22-12-23)16-9-13(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25)
InChIKeyHXFAEJNSXYWOET-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407377) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407377
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccccc3Cl)cn2)c1
InChIInChI=1S/C18H17ClN4O2/c19-15-4-2-1-3-14(15)10-20-7-8-23-11-17(22-12-23)16-9-13(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25)
InChIKeyHXFAEJNSXYWOET-UHFFFAOYSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407377) is 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCNCc3ccccc3Cl)cn2)c1.
What is the InChIKey of 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is HXFAEJNSXYWOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-15-4-2-1-3-14(15)10-20-7-8-23-11-17(22-12-23)16-9-13(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25).
What are the key properties of 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).