N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

C18H26N2O5 — CID 47065793

IUPACN-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCCCNC2=O)c(OC)c1OC
InChIInChI=1S/C18H26N2O5/c1-23-14-9-7-12(16(24-2)17(14)25-3)8-10-15(21)20-13-6-4-5-11-19-18(13)22/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLYXSBOKKZOAIHD-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.43
Rot. Bonds7

About N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide

N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 47065793) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID47065793
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC NameN-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCCCNC2=O)c(OC)c1OC
InChIInChI=1S/C18H26N2O5/c1-23-14-9-7-12(16(24-2)17(14)25-3)8-10-15(21)20-13-6-4-5-11-19-18(13)22/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLYXSBOKKZOAIHD-UHFFFAOYSA-N
XLogP1.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide (CID 47065793) is N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2CCCCNC2=O)c(OC)c1OC.
What is the InChIKey of N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is LYXSBOKKZOAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-23-14-9-7-12(16(24-2)17(14)25-3)8-10-15(21)20-13-6-4-5-11-19-18(13)22/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide?
N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 350.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxoazepan-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 47065793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).