3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone

C16H23N3O2 — CID 63633700

IUPAC3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)C2CNc3ccccc3O2)CCN1C
InChIInChI=1S/C16H23N3O2/c1-3-12-11-19(9-8-18(12)2)16(20)15-10-17-13-6-4-5-7-14(13)21-15/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeySROIFUFEUJPFRH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.41
Rot. Bonds2

About 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone

3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone (PubChem CID 63633700) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone
PubChem CID63633700
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)C2CNc3ccccc3O2)CCN1C
InChIInChI=1S/C16H23N3O2/c1-3-12-11-19(9-8-18(12)2)16(20)15-10-17-13-6-4-5-7-14(13)21-15/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeySROIFUFEUJPFRH-UHFFFAOYSA-N
XLogP1.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-2-yl-(2-methylmorpholin-4-yl)methanone
CID 24696205
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495465
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930918
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958563
3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
CID 62973281
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392499
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(1-methylpyrrolidin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61465097
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone (CID 63633700) is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone is CCC1CN(C(=O)C2CNc3ccccc3O2)CCN1C.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The InChIKey is SROIFUFEUJPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-12-11-19(9-8-18(12)2)16(20)15-10-17-13-6-4-5-7-14(13)21-15/h4-7,12,15,17H,3,8-11H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone?
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 63633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).