4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one

C15H21N3O3 — CID 39163477

IUPAC4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1CCCO
InChIInChI=1S/C15H21N3O3/c19-9-1-6-18-13-10-12(17-7-4-16-5-8-17)2-3-14(13)21-11-15(18)20/h2-3,10,16,19H,1,4-9,11H2
InChIKeyKAPITRKWJHYHGC-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.20
Rot. Bonds4

About 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one

4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 39163477) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID39163477
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1CCCO
InChIInChI=1S/C15H21N3O3/c19-9-1-6-18-13-10-12(17-7-4-16-5-8-17)2-3-14(13)21-11-15(18)20/h2-3,10,16,19H,1,4-9,11H2
InChIKeyKAPITRKWJHYHGC-UHFFFAOYSA-N
XLogP0.20
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163443
N'-acetyl-2-(3-oxo-6-piperazin-1-yl-1,4-benzoxazin-4-yl)acetohydrazide
CID 39163407
7-piperazin-1-yl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39163399
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
N,N-diethyl-2-(3-oxo-7-piperazin-1-yl-1,4-benzoxazin-4-yl)acetamide
CID 39163327
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-(3-hydroxypropyl)-6-piperazin-1-ylquinolin-2-one
CID 117099745
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
CID 10739734
1-(3-hydroxypropyl)-7-morpholin-4-yl-3,4-dihydroquinolin-2-one
CID 175020264

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one (CID 39163477) is 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one is O=C1COc2ccc(N3CCNCC3)cc2N1CCCO.
What is the InChIKey of 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is KAPITRKWJHYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-9-1-6-18-13-10-12(17-7-4-16-5-8-17)2-3-14(13)21-11-15(18)20/h2-3,10,16,19H,1,4-9,11H2.
What are the key properties of 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 291.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 39163477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).