3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide

C22H25N5O2 — CID 110122093

IUPAC3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide
SMILESCC(=O)NCc1cccc(-c2cccnc2C(=O)NCCCn2ccnc2C)c1
InChIInChI=1S/C22H25N5O2/c1-16-23-11-13-27(16)12-5-10-25-22(29)21-20(8-4-9-24-21)19-7-3-6-18(14-19)15-26-17(2)28/h3-4,6-9,11,13-14H,5,10,12,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyDMBXAKXIUHPCEM-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.71
Rot. Bonds8

About 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide

3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide (PubChem CID 110122093) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide
PubChem CID110122093
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide
SMILESCC(=O)NCc1cccc(-c2cccnc2C(=O)NCCCn2ccnc2C)c1
InChIInChI=1S/C22H25N5O2/c1-16-23-11-13-27(16)12-5-10-25-22(29)21-20(8-4-9-24-21)19-7-3-6-18(14-19)15-26-17(2)28/h3-4,6-9,11,13-14H,5,10,12,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyDMBXAKXIUHPCEM-UHFFFAOYSA-N
XLogP2.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.71
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 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide?
The IUPAC name of 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide (CID 110122093) is 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide is CC(=O)NCc1cccc(-c2cccnc2C(=O)NCCCn2ccnc2C)c1.
What is the InChIKey of 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide?
The InChIKey is DMBXAKXIUHPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-23-11-13-27(16)12-5-10-25-22(29)21-20(8-4-9-24-21)19-7-3-6-18(14-19)15-26-17(2)28/h3-4,6-9,11,13-14H,5,10,12,15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide?
3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 110122093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).