2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide

C19H31N3O3 — CID 18566935

IUPAC2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide
SMILESCOc1cn(CC(=O)NC(C)(C)C)c(CN2CCCCCC2)cc1=O
InChIInChI=1S/C19H31N3O3/c1-19(2,3)20-18(24)14-22-13-17(25-4)16(23)11-15(22)12-21-9-7-5-6-8-10-21/h11,13H,5-10,12,14H2,1-4H3,(H,20,24)
InChIKeyUPWAKYLYQHPAKN-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide

2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide (PubChem CID 18566935) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide
PubChem CID18566935
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide
SMILESCOc1cn(CC(=O)NC(C)(C)C)c(CN2CCCCCC2)cc1=O
InChIInChI=1S/C19H31N3O3/c1-19(2,3)20-18(24)14-22-13-17(25-4)16(23)11-15(22)12-21-9-7-5-6-8-10-21/h11,13H,5-10,12,14H2,1-4H3,(H,20,24)
InChIKeyUPWAKYLYQHPAKN-UHFFFAOYSA-N
XLogP2.15
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide (CID 18566935) is 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide is COc1cn(CC(=O)NC(C)(C)C)c(CN2CCCCCC2)cc1=O.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide?
The InChIKey is UPWAKYLYQHPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)20-18(24)14-22-13-17(25-4)16(23)11-15(22)12-21-9-7-5-6-8-10-21/h11,13H,5-10,12,14H2,1-4H3,(H,20,24).
What are the key properties of 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide?
2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide has a molecular weight of 349.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-tert-butylacetamide is sourced from PubChem (CID 18566935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).