5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate

C19H21N2O3- — CID 7325755

IUPAC5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1
InChIInChI=1S/C19H22N2O3/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(12-16)19(22)23)21-8-10-24-11-9-21/h2-7,12,20H,8-11,13H2,1H3,(H,22,23)/p-1
InChIKeyOABJWSLRBDBUOK-UHFFFAOYSA-M
MW325.39 g/mol
LogP1.81
Rot. Bonds5

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

5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 7325755) has the molecular formula C19H21N2O3- and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID7325755
Molecular FormulaC19H21N2O3-
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1
InChIInChI=1S/C19H22N2O3/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(12-16)19(22)23)21-8-10-24-11-9-21/h2-7,12,20H,8-11,13H2,1H3,(H,22,23)/p-1
InChIKeyOABJWSLRBDBUOK-UHFFFAOYSA-M
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
5-[(2,6-dichlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7326704
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
methyl 2-hydroxy-5-[(4-morpholin-4-ylphenyl)methylamino]benzoate
CID 90117734

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 7325755) is 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate is Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is OABJWSLRBDBUOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N2O3/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(12-16)19(22)23)21-8-10-24-11-9-21/h2-7,12,20H,8-11,13H2,1H3,(H,22,23)/p-1.
What are the key properties of 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 7325755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).