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

C18H18N6O2 — CID 133330664

IUPAC4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O2/c25-17-13-26-16-10-5-4-9-15(16)23(17)12-6-11-19-18-20-21-22-24(18)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,20,22)
InChIKeyGZQGXIDHSXPDNV-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.89
Rot. Bonds6

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

4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330664) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330664
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O2/c25-17-13-26-16-10-5-4-9-15(16)23(17)12-6-11-19-18-20-21-22-24(18)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,20,22)
InChIKeyGZQGXIDHSXPDNV-UHFFFAOYSA-N
XLogP1.89
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.89
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-(4-methylphenyl)tetrazol-5-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330600
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
N'-(1-phenyltetrazol-5-yl)propane-1,3-diamine
CID 24707793
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one (CID 133330664) is 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1nnnn1-c1ccccc1.
What is the InChIKey of 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is GZQGXIDHSXPDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-17-13-26-16-10-5-4-9-15(16)23(17)12-6-11-19-18-20-21-22-24(18)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,19,20,22).
What are the key properties of 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 350.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).