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

C21H26N2O3 — CID 4728026

IUPACethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NCc2ccc(C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N2O3/c1-3-26-21(24)19-14-18(22-15-17-6-4-16(2)5-7-17)8-9-20(19)23-10-12-25-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyURLXKXCKWOOHNN-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 4728026) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID4728026
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NCc2ccc(C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N2O3/c1-3-26-21(24)19-14-18(22-15-17-6-4-16(2)5-7-17)8-9-20(19)23-10-12-25-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyURLXKXCKWOOHNN-UHFFFAOYSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.62
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

5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
ethyl 5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4728056
ethyl 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
CID 7328773
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
ethyl 5-[(2-methoxybenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326534
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326508

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 4728026) is ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate is CCOC(=O)c1cc(NCc2ccc(C)cc2)ccc1N1CCOCC1.
What is the InChIKey of ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is URLXKXCKWOOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-26-21(24)19-14-18(22-15-17-6-4-16(2)5-7-17)8-9-20(19)23-10-12-25-13-11-23/h4-9,14,22H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate?
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 4728026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).