2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone

C17H25N3O2 — CID 82025111

IUPAC2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2CC(C)Oc3cc(N)ccc32)CC1
InChIInChI=1S/C17H25N3O2/c1-12-5-7-19(8-6-12)17(21)11-20-10-13(2)22-16-9-14(18)3-4-15(16)20/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3
InChIKeyDCCGTMCOXMHMAW-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.11
Rot. Bonds2

About 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone

2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 82025111) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID82025111
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2CC(C)Oc3cc(N)ccc32)CC1
InChIInChI=1S/C17H25N3O2/c1-12-5-7-19(8-6-12)17(21)11-20-10-13(2)22-16-9-14(18)3-4-15(16)20/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3
InChIKeyDCCGTMCOXMHMAW-UHFFFAOYSA-N
XLogP2.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82025188
propyl 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025175
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-butan-2-ylacetamide
CID 82025155
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82025146
5-amino-1-[2-(4-methylazepan-1-yl)-2-oxoethyl]pyridin-2-one
CID 55248042
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 54816851
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
[5-amino-2-(diethylamino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 91683055
2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopropyl-N-methylacetamide
CID 62988767
2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 71999678

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 82025111) is 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CN2CC(C)Oc3cc(N)ccc32)CC1.
What is the InChIKey of 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is DCCGTMCOXMHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-5-7-19(8-6-12)17(21)11-20-10-13(2)22-16-9-14(18)3-4-15(16)20/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3.
What are the key properties of 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 303.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 82025111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).