4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide

C17H18N4O3 — CID 133454985

IUPAC4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnccc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N4O3/c18-17(23)12-10-19-8-6-13(12)20-7-3-9-21-14-4-1-2-5-15(14)24-11-16(21)22/h1-2,4-6,8,10H,3,7,9,11H2,(H2,18,23)(H,19,20)
InChIKeyOMBZBUURVWIZQM-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.41
Rot. Bonds6

About 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide

4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide (PubChem CID 133454985) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
PubChem CID133454985
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
SMILESNC(=O)c1cnccc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N4O3/c18-17(23)12-10-19-8-6-13(12)20-7-3-9-21-14-4-1-2-5-15(14)24-11-16(21)22/h1-2,4-6,8,10H,3,7,9,11H2,(H2,18,23)(H,19,20)
InChIKeyOMBZBUURVWIZQM-UHFFFAOYSA-N
XLogP1.41
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.41
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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Related Compounds

4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
CID 133437995
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 166358849

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide?
The IUPAC name of 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide (CID 133454985) is 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide?
The canonical SMILES for 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide is NC(=O)c1cnccc1NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide?
The InChIKey is OMBZBUURVWIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-17(23)12-10-19-8-6-13(12)20-7-3-9-21-14-4-1-2-5-15(14)24-11-16(21)22/h1-2,4-6,8,10H,3,7,9,11H2,(H2,18,23)(H,19,20).
What are the key properties of 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide?
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide is sourced from PubChem (CID 133454985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).