methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate

C22H22N2O4 — CID 47040480

IUPACmethyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCOC(C)C3)c2)c1
InChIInChI=1S/C22H22N2O4/c1-16-15-24(11-12-28-16)22(26)23-20-8-4-6-18(14-20)10-9-17-5-3-7-19(13-17)21(25)27-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,23,26)
InChIKeyMVQMDWHUQUKQSD-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.13
Rot. Bonds2

About methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate (PubChem CID 47040480) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
PubChem CID47040480
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCOC(C)C3)c2)c1
InChIInChI=1S/C22H22N2O4/c1-16-15-24(11-12-28-16)22(26)23-20-8-4-6-18(14-20)10-9-17-5-3-7-19(13-17)21(25)27-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,23,26)
InChIKeyMVQMDWHUQUKQSD-UHFFFAOYSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
2-methyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352926
2,2-dimethyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352930
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
CID 47040492
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 55531556
methyl 4-[(3-methylphenyl)carbamoyl]morpholine-2-carboxylate
CID 78927184
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate (CID 47040480) is methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCOC(C)C3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is MVQMDWHUQUKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-16-15-24(11-12-28-16)22(26)23-20-8-4-6-18(14-20)10-9-17-5-3-7-19(13-17)21(25)27-2/h3-8,13-14,16H,11-12,15H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 47040480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).