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

C22H26N2O5 — CID 3236663

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC
InChIInChI=1S/C22H26N2O5/c1-15-4-6-18-17(12-15)24(22(26)14-29-18)11-9-21(25)23-10-8-16-5-7-19(27-2)20(13-16)28-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyCYKSIGMPZBAPCK-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.49
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3236663) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3236663
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC
InChIInChI=1S/C22H26N2O5/c1-15-4-6-18-17(12-15)24(22(26)14-29-18)11-9-21(25)23-10-8-16-5-7-19(27-2)20(13-16)28-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyCYKSIGMPZBAPCK-UHFFFAOYSA-N
XLogP2.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.49
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]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3236663) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is CYKSIGMPZBAPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-4-6-18-17(12-15)24(22(26)14-29-18)11-9-21(25)23-10-8-16-5-7-19(27-2)20(13-16)28-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 2.49, 8 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]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).