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

C19H21ClN2O3 — CID 4728017

IUPACmethyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Cl)c2)ccc1N1CCOCC1
InChIInChI=1S/C19H21ClN2O3/c1-24-19(23)17-12-16(21-13-14-3-2-4-15(20)11-14)5-6-18(17)22-7-9-25-10-8-22/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyBYYUKLIGUASQNK-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.58
Rot. Bonds5

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

methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 4728017) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID4728017
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Cl)c2)ccc1N1CCOCC1
InChIInChI=1S/C19H21ClN2O3/c1-24-19(23)17-12-16(21-13-14-3-2-4-15(20)11-14)5-6-18(17)22-7-9-25-10-8-22/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyBYYUKLIGUASQNK-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 4728017) is methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NCc2cccc(Cl)c2)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is BYYUKLIGUASQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-24-19(23)17-12-16(21-13-14-3-2-4-15(20)11-14)5-6-18(17)22-7-9-25-10-8-22/h2-6,11-12,21H,7-10,13H2,1H3.
What are the key properties of methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate?
methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 360.84 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chlorophenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 4728017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).