N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C21H24N2O5 — CID 3155029

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OC
InChIInChI=1S/C21H24N2O5/c1-14-4-6-17-16(10-14)23(21(25)13-28-17)12-20(24)22-9-8-15-5-7-18(26-2)19(11-15)27-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyXASFYQFLGVMALB-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.10
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3155029) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3155029
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OC
InChIInChI=1S/C21H24N2O5/c1-14-4-6-17-16(10-14)23(21(25)13-28-17)12-20(24)22-9-8-15-5-7-18(26-2)19(11-15)27-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyXASFYQFLGVMALB-UHFFFAOYSA-N
XLogP2.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3155029) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is XASFYQFLGVMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-4-6-17-16(10-14)23(21(25)13-28-17)12-20(24)22-9-8-15-5-7-18(26-2)19(11-15)27-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 384.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3155029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).