4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one

C21H21N3O3 — CID 133330607

IUPAC4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nc2ccccc2cc1CO
InChIInChI=1S/C21H21N3O3/c25-13-16-12-15-6-1-2-7-17(15)23-21(16)22-10-5-11-24-18-8-3-4-9-19(18)27-14-20(24)26/h1-4,6-9,12,25H,5,10-11,13-14H2,(H,22,23)
InChIKeyIVZUZOJJHRIEHF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.95
Rot. Bonds6

About 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one

4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330607) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330607
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1nc2ccccc2cc1CO
InChIInChI=1S/C21H21N3O3/c25-13-16-12-15-6-1-2-7-17(15)23-21(16)22-10-5-11-24-18-8-3-4-9-19(18)27-14-20(24)26/h1-4,6-9,12,25H,5,10-11,13-14H2,(H,22,23)
InChIKeyIVZUZOJJHRIEHF-UHFFFAOYSA-N
XLogP2.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.95
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-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
CID 133437995
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]quinoline-2-carbohydrazide
CID 35069219
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330607) is 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1nc2ccccc2cc1CO.
What is the InChIKey of 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is IVZUZOJJHRIEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-13-16-12-15-6-1-2-7-17(15)23-21(16)22-10-5-11-24-18-8-3-4-9-19(18)27-14-20(24)26/h1-4,6-9,12,25H,5,10-11,13-14H2,(H,22,23).
What are the key properties of 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 363.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).