methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate

C22H22N2O3 — CID 86877127

IUPACmethyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC(C)C3)c2)c1
InChIInChI=1S/C22H22N2O3/c1-16-11-12-24(15-16)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)
InChIKeyQMJZAFKJHDODIT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.75
Rot. Bonds2

About methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate (PubChem CID 86877127) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
PubChem CID86877127
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC(C)C3)c2)c1
InChIInChI=1S/C22H22N2O3/c1-16-11-12-24(15-16)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)
InChIKeyQMJZAFKJHDODIT-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 46430776
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
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methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
CID 47040492
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55633143
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate (CID 86877127) is methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC(C)C3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is QMJZAFKJHDODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16-11-12-24(15-16)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-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 362.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 86877127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).