1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one

C19H22N4O2 — CID 10449798

IUPAC1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCCn2ccnc2)ccn1Cc1ccccc1
InChIInChI=1S/C19H22N4O2/c24-18-17(13-20-8-4-10-22-12-9-21-15-22)7-11-23(19(18)25)14-16-5-2-1-3-6-16/h1-3,5-7,9,11-12,15,20,24H,4,8,10,13-14H2
InChIKeyVKLSJRDNBKOSAR-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.98
Rot. Bonds8

About 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one

1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one (PubChem CID 10449798) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one
PubChem CID10449798
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one
SMILESO=c1c(O)c(CNCCCn2ccnc2)ccn1Cc1ccccc1
InChIInChI=1S/C19H22N4O2/c24-18-17(13-20-8-4-10-22-12-9-21-15-22)7-11-23(19(18)25)14-16-5-2-1-3-6-16/h1-3,5-7,9,11-12,15,20,24H,4,8,10,13-14H2
InChIKeyVKLSJRDNBKOSAR-UHFFFAOYSA-N
XLogP1.98
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one (CID 10449798) is 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one is O=c1c(O)c(CNCCCn2ccnc2)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one?
The InChIKey is VKLSJRDNBKOSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18-17(13-20-8-4-10-22-12-9-21-15-22)7-11-23(19(18)25)14-16-5-2-1-3-6-16/h1-3,5-7,9,11-12,15,20,24H,4,8,10,13-14H2.
What are the key properties of 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one?
1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one has a molecular weight of 338.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-[(3-imidazol-1-ylpropylamino)methyl]pyridin-2-one is sourced from PubChem (CID 10449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).