1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C17H26N4O2 — CID 118234205

IUPAC1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(CCN)CC1)CCO2
InChIInChI=1S/C17H26N4O2/c1-14-2-3-16-15(12-14)21(10-11-23-16)13-17(22)20-8-6-19(5-4-18)7-9-20/h2-3,12H,4-11,13,18H2,1H3
InChIKeyCZVFVCHGUQZQJZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.30
Rot. Bonds4

About 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 118234205) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID118234205
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(CCN)CC1)CCO2
InChIInChI=1S/C17H26N4O2/c1-14-2-3-16-15(12-14)21(10-11-23-16)13-17(22)20-8-6-19(5-4-18)7-9-20/h2-3,12H,4-11,13,18H2,1H3
InChIKeyCZVFVCHGUQZQJZ-UHFFFAOYSA-N
XLogP0.30
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone with MolForge

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Related Compounds

2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
CID 146554277
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
2-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 118225627
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
1-[2-(7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 75399691
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110754927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 118234205) is 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1ccc2c(c1)N(CC(=O)N1CCN(CCN)CC1)CCO2.
What is the InChIKey of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is CZVFVCHGUQZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-14-2-3-16-15(12-14)21(10-11-23-16)13-17(22)20-8-6-19(5-4-18)7-9-20/h2-3,12H,4-11,13,18H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 318.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 118234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).