methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate

C25H27N3O3 — CID 47040492

IUPACmethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30)
InChIKeyBFBDSPLFHDKWHT-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate (PubChem CID 47040492) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
PubChem CID47040492
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30)
InChIKeyBFBDSPLFHDKWHT-UHFFFAOYSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47040076
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825422
methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
CID 47040480
1-(1-cyclopentylpiperidin-4-yl)-3-(3-methylsulfinylphenyl)urea
CID 71978939
1-(1-cyclopropylpiperidin-4-yl)-3-(4-methylphenyl)urea
CID 17457458
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
1-(1-cyclopropylpiperidin-4-yl)-3-[4-(ethylsulfonylamino)-3-methoxyphenyl]urea
CID 48761938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate (CID 47040492) is methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The InChIKey is BFBDSPLFHDKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30).
What are the key properties of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 47040492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).