4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C17H24N2O3 — CID 82339741

IUPAC4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2ccc(C(O)C3CCCN3)cc21
InChIInChI=1S/C17H24N2O3/c1-4-19-13-10-11(15(20)12-6-5-9-18-12)7-8-14(13)22-17(2,3)16(19)21/h7-8,10,12,15,18,20H,4-6,9H2,1-3H3
InChIKeyANXYTIGSNRFMTL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.00
Rot. Bonds3

About 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 82339741) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID82339741
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2ccc(C(O)C3CCCN3)cc21
InChIInChI=1S/C17H24N2O3/c1-4-19-13-10-11(15(20)12-6-5-9-18-12)7-8-14(13)22-17(2,3)16(19)21/h7-8,10,12,15,18,20H,4-6,9H2,1-3H3
InChIKeyANXYTIGSNRFMTL-UHFFFAOYSA-N
XLogP2.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 82339741) is 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C)Oc2ccc(C(O)C3CCCN3)cc21.
What is the InChIKey of 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ANXYTIGSNRFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-19-13-10-11(15(20)12-6-5-9-18-12)7-8-14(13)22-17(2,3)16(19)21/h7-8,10,12,15,18,20H,4-6,9H2,1-3H3.
What are the key properties of 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 304.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).