1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C16H24N2O2 — CID 82340817

IUPAC1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CC(CC)Oc2ccc(CCCN)cc21
InChIInChI=1S/C16H24N2O2/c1-3-13-11-18(16(19)4-2)14-10-12(6-5-9-17)7-8-15(14)20-13/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeyCNGPABMFUBBOJQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.49
Rot. Bonds5

About 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 82340817) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
PubChem CID82340817
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CC(CC)Oc2ccc(CCCN)cc21
InChIInChI=1S/C16H24N2O2/c1-3-13-11-18(16(19)4-2)14-10-12(6-5-9-17)7-8-15(14)20-13/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeyCNGPABMFUBBOJQ-UHFFFAOYSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
CID 82533667
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340785
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
3-(4-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-amine
CID 82340510
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
1-[2-ethyl-6-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340588
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
2-ethyl-6-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521561
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide
CID 5213972

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The IUPAC name of 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 82340817) is 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The canonical SMILES for 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is CCC(=O)N1CC(CC)Oc2ccc(CCCN)cc21.
What is the InChIKey of 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The InChIKey is CNGPABMFUBBOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-13-11-18(16(19)4-2)14-10-12(6-5-9-17)7-8-15(14)20-13/h7-8,10,13H,3-6,9,11,17H2,1-2H3.
What are the key properties of 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 82340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).