methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate

C24H21N3O3 — CID 86994039

IUPACmethyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCc3cccnc3)c2)c1
InChIInChI=1S/C24H21N3O3/c1-30-23(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)27-24(29)26-14-12-20-7-4-13-25-17-20/h2-9,13,15-17H,12,14H2,1H3,(H2,26,27,29)
InChIKeySJYDGOZRHANSCY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate

methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate (PubChem CID 86994039) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
PubChem CID86994039
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namemethyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCc3cccnc3)c2)c1
InChIInChI=1S/C24H21N3O3/c1-30-23(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)27-24(29)26-14-12-20-7-4-13-25-17-20/h2-9,13,15-17H,12,14H2,1H3,(H2,26,27,29)
InChIKeySJYDGOZRHANSCY-UHFFFAOYSA-N
XLogP3.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
N,N-diethyl-3-(2-pyridin-3-ylethylcarbamoylamino)benzamide
CID 86987634
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
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methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
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methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
1-(2-pyridin-3-ylethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3720168
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462
1-(5-chloro-2,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethyl)urea
CID 3497619
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate (CID 86994039) is methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCc3cccnc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate?
The InChIKey is SJYDGOZRHANSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-30-23(28)21-8-2-5-18(15-21)10-11-19-6-3-9-22(16-19)27-24(29)26-14-12-20-7-4-13-25-17-20/h2-9,13,15-17H,12,14H2,1H3,(H2,26,27,29).
What are the key properties of methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate?
methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate is sourced from PubChem (CID 86994039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).