N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide

C18H19N3O3 — CID 20801703

IUPACN-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCNC(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H19N3O3/c1-12-13(2)17(23)21(18(24)15(12)19-3)11-7-10-20-16(22)14-8-5-4-6-9-14/h4-6,8-9,23H,7,10-11H2,1-2H3,(H,20,22)
InChIKeyJPATZRLMQNOARP-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.54
Rot. Bonds5

About N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide

N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide (PubChem CID 20801703) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide
PubChem CID20801703
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCNC(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H19N3O3/c1-12-13(2)17(23)21(18(24)15(12)19-3)11-7-10-20-16(22)14-8-5-4-6-9-14/h4-6,8-9,23H,7,10-11H2,1-2H3,(H,20,22)
InChIKeyJPATZRLMQNOARP-UHFFFAOYSA-N
XLogP2.54
TPSA75.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-benzamidopropylphosphonic acid
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CID 60668475

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide?
The IUPAC name of N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide (CID 20801703) is N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide.
What is the SMILES notation for N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide?
The canonical SMILES for N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide is [C-]#[N+]c1c(C)c(C)c(O)n(CCCNC(=O)c2ccccc2)c1=O.
What is the InChIKey of N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide?
The InChIKey is JPATZRLMQNOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-13(2)17(23)21(18(24)15(12)19-3)11-7-10-20-16(22)14-8-5-4-6-9-14/h4-6,8-9,23H,7,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide?
N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide has a molecular weight of 325.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)propyl]benzamide is sourced from PubChem (CID 20801703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).