7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one

C16H25N3O3 — CID 94777596

IUPAC7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2N(CCOCCN)C1=O
InChIInChI=1S/C16H25N3O3/c1-3-16(4-2)15(20)19(8-10-21-9-7-17)13-6-5-12(18)11-14(13)22-16/h5-6,11H,3-4,7-10,17-18H2,1-2H3
InChIKeyFWCRIZMBEVIYQP-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.53
Rot. Bonds7

About 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one

7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one (PubChem CID 94777596) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
PubChem CID94777596
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2N(CCOCCN)C1=O
InChIInChI=1S/C16H25N3O3/c1-3-16(4-2)15(20)19(8-10-21-9-7-17)13-6-5-12(18)11-14(13)22-16/h5-6,11H,3-4,7-10,17-18H2,1-2H3
InChIKeyFWCRIZMBEVIYQP-UHFFFAOYSA-N
XLogP1.53
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162439
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 28815965
4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162476
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82162351
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one (CID 94777596) is 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one is CCC1(CC)Oc2cc(N)ccc2N(CCOCCN)C1=O.
What is the InChIKey of 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one?
The InChIKey is FWCRIZMBEVIYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-16(4-2)15(20)19(8-10-21-9-7-17)13-6-5-12(18)11-14(13)22-16/h5-6,11H,3-4,7-10,17-18H2,1-2H3.
What are the key properties of 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one?
7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one has a molecular weight of 307.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 94777596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).