2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one

C21H25N3O2 — CID 174308305

IUPAC2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(NCCc3ccc(CCN(C)C)cc3)oc(=O)c12
InChIInChI=1S/C21H25N3O2/c1-15-5-4-6-18-19(15)20(25)26-21(23-18)22-13-11-16-7-9-17(10-8-16)12-14-24(2)3/h4-10H,11-14H2,1-3H3,(H,22,23)
InChIKeyGQHJXPLROCDZBP-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one

2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 174308305) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one
PubChem CID174308305
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(NCCc3ccc(CCN(C)C)cc3)oc(=O)c12
InChIInChI=1S/C21H25N3O2/c1-15-5-4-6-18-19(15)20(25)26-21(23-18)22-13-11-16-7-9-17(10-8-16)12-14-24(2)3/h4-10H,11-14H2,1-3H3,(H,22,23)
InChIKeyGQHJXPLROCDZBP-UHFFFAOYSA-N
XLogP3.26
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one (CID 174308305) is 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one is Cc1cccc2nc(NCCc3ccc(CCN(C)C)cc3)oc(=O)c12.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is GQHJXPLROCDZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-5-4-6-18-19(15)20(25)26-21(23-18)22-13-11-16-7-9-17(10-8-16)12-14-24(2)3/h4-10H,11-14H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one?
2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 351.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 174308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).