4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one

C19H20N6O2 — CID 133330600

IUPAC4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2nnnc2NCCCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C19H20N6O2/c1-14-7-9-15(10-8-14)25-19(21-22-23-25)20-11-4-12-24-16-5-2-3-6-17(16)27-13-18(24)26/h2-3,5-10H,4,11-13H2,1H3,(H,20,21,23)
InChIKeyGZXIVKVMEDBNRJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.20
Rot. Bonds6

About 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one

4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330600) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330600
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2nnnc2NCCCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C19H20N6O2/c1-14-7-9-15(10-8-14)25-19(21-22-23-25)20-11-4-12-24-16-5-2-3-6-17(16)27-13-18(24)26/h2-3,5-10H,4,11-13H2,1H3,(H,20,21,23)
InChIKeyGZXIVKVMEDBNRJ-UHFFFAOYSA-N
XLogP2.20
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
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-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330600) is 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one is Cc1ccc(-n2nnnc2NCCCN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is GZXIVKVMEDBNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-14-7-9-15(10-8-14)25-19(21-22-23-25)20-11-4-12-24-16-5-2-3-6-17(16)27-13-18(24)26/h2-3,5-10H,4,11-13H2,1H3,(H,20,21,23).
What are the key properties of 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 364.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).