methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

C21H26N2O4 — CID 4727987

IUPACmethyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-27-18-7-4-16(5-8-18)15-22-17-6-9-20(19(14-17)21(24)25-2)23-10-12-26-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyQNDORYJDMNXPMD-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds7

About methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 4727987) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID4727987
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-27-18-7-4-16(5-8-18)15-22-17-6-9-20(19(14-17)21(24)25-2)23-10-12-26-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyQNDORYJDMNXPMD-UHFFFAOYSA-N
XLogP3.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326508
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 3162062
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 2-hydroxy-5-[(4-morpholin-4-ylphenyl)methylamino]benzoate
CID 90117734
methyl 5-[(3-ethoxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 6463110
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
methyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
CID 7328431
methyl 2-morpholin-4-yl-5-[(4-propoxybenzoyl)amino]benzoate
CID 7328734

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 4727987) is methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is CCOc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is QNDORYJDMNXPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-18-7-4-16(5-8-18)15-22-17-6-9-20(19(14-17)21(24)25-2)23-10-12-26-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3.
What are the key properties of methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 370.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 4727987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).