methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

C22H28N2O5 — CID 3162062

IUPACmethyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOc1c(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cccc1OC
InChIInChI=1S/C22H28N2O5/c1-4-29-21-16(6-5-7-20(21)26-2)15-23-17-8-9-19(18(14-17)22(25)27-3)24-10-12-28-13-11-24/h5-9,14,23H,4,10-13,15H2,1-3H3
InChIKeyWQONCELKGRYVMQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.33
Rot. Bonds8

About methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 3162062) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID3162062
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOc1c(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cccc1OC
InChIInChI=1S/C22H28N2O5/c1-4-29-21-16(6-5-7-20(21)26-2)15-23-17-8-9-19(18(14-17)22(25)27-3)24-10-12-28-13-11-24/h5-9,14,23H,4,10-13,15H2,1-3H3
InChIKeyWQONCELKGRYVMQ-UHFFFAOYSA-N
XLogP3.33
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-morpholin-4-yl-5-(naphthalen-1-ylmethylamino)benzoate
CID 2035033
methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2039329
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326508
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 5-[(3-ethoxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 6463110
ethyl 5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4728056
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 3162062) is methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is CCOc1c(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cccc1OC.
What is the InChIKey of methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is WQONCELKGRYVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-29-21-16(6-5-7-20(21)26-2)15-23-17-8-9-19(18(14-17)22(25)27-3)24-10-12-28-13-11-24/h5-9,14,23H,4,10-13,15H2,1-3H3.
What are the key properties of methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 400.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 3162062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).