1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone

C17H25N3O2 — CID 82260997

IUPAC1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)NCC(C)(C)O3)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2)12-18-14-10-13(4-5-16(14)22-17)15(21)11-20-8-6-19(3)7-9-20/h4-5,10,18H,6-9,11-12H2,1-3H3
InChIKeyFEIYVXWTNQGEHO-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.70
Rot. Bonds3

About 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 82260997) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID82260997
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)NCC(C)(C)O3)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2)12-18-14-10-13(4-5-16(14)22-17)15(21)11-20-8-6-19(3)7-9-20/h4-5,10,18H,6-9,11-12H2,1-3H3
InChIKeyFEIYVXWTNQGEHO-UHFFFAOYSA-N
XLogP1.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(hexylamino)ethanone
CID 82261734
2-(dimethylamino)-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82261019
6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
CID 82261046
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(N-methylanilino)propan-1-one
CID 82261022
1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-morpholin-4-ylethanone
CID 82260983
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82261747
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
CID 82261755

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 82260997) is 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc3c(c2)NCC(C)(C)O3)CC1.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FEIYVXWTNQGEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2)12-18-14-10-13(4-5-16(14)22-17)15(21)11-20-8-6-19(3)7-9-20/h4-5,10,18H,6-9,11-12H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 82260997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).