[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C22H25NO6 — CID 18075850

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C22H25NO6/c1-26-19-5-2-4-16(12-19)13-23-21(24)15-29-22(25)17-7-9-18(10-8-17)28-14-20-6-3-11-27-20/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,23,24)
InChIKeyNTHXTEFHQNKGGX-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.73
Rot. Bonds9

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 18075850) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID18075850
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C22H25NO6/c1-26-19-5-2-4-16(12-19)13-23-21(24)15-29-22(25)17-7-9-18(10-8-17)28-14-20-6-3-11-27-20/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,23,24)
InChIKeyNTHXTEFHQNKGGX-UHFFFAOYSA-N
XLogP2.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
oxolan-2-ylmethyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518286
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 134023779

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 18075850) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is NTHXTEFHQNKGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-26-19-5-2-4-16(12-19)13-23-21(24)15-29-22(25)17-7-9-18(10-8-17)28-14-20-6-3-11-27-20/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,23,24).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 399.44 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 18075850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).