N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C23H30N4O6 — CID 656341

IUPACN'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCOc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C23H30N4O6/c1-16-11-20(26-33-16)25-21(28)8-9-23(30)27(14-17-5-3-6-18(12-17)31-2)15-22(29)24-13-19-7-4-10-32-19/h3,5-6,11-12,19H,4,7-10,13-15H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyCGKXLDNJSGUUBA-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.03
Rot. Bonds11

About N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 656341) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID656341
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCOc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C23H30N4O6/c1-16-11-20(26-33-16)25-21(28)8-9-23(30)27(14-17-5-3-6-18(12-17)31-2)15-22(29)24-13-19-7-4-10-32-19/h3,5-6,11-12,19H,4,7-10,13-15H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyCGKXLDNJSGUUBA-UHFFFAOYSA-N
XLogP2.03
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 656341) is N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is CGKXLDNJSGUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-16-11-20(26-33-16)25-21(28)8-9-23(30)27(14-17-5-3-6-18(12-17)31-2)15-22(29)24-13-19-7-4-10-32-19/h3,5-6,11-12,19H,4,7-10,13-15H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 458.52 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 656341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).