methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate

C31H30N2O4 — CID 55633143

IUPACmethyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)c2)c1
InChIInChI=1S/C31H30N2O4/c1-37-31(36)27-11-5-9-24(21-27)13-14-25-10-6-12-28(22-25)32-30(35)26-17-19-33(20-18-26)29(34)16-15-23-7-3-2-4-8-23/h2-12,21-22,26H,15-20H2,1H3,(H,32,35)
InChIKeyDAEQBULZZGEAPO-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.68
Rot. Bonds6

About methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate (PubChem CID 55633143) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
PubChem CID55633143
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Namemethyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)c2)c1
InChIInChI=1S/C31H30N2O4/c1-37-31(36)27-11-5-9-24(21-27)13-14-25-10-6-12-28(22-25)32-30(35)26-17-19-33(20-18-26)29(34)16-15-23-7-3-2-4-8-23/h2-12,21-22,26H,15-20H2,1H3,(H,32,35)
InChIKeyDAEQBULZZGEAPO-UHFFFAOYSA-N
XLogP4.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.68
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

N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate
CID 113007991
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
N-[3-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 56588395
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55885887
N-(3-cyclopentylsulfonylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46410338
N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 44825733
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate (CID 55633143) is methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is DAEQBULZZGEAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-37-31(36)27-11-5-9-24(21-27)13-14-25-10-6-12-28(22-25)32-30(35)26-17-19-33(20-18-26)29(34)16-15-23-7-3-2-4-8-23/h2-12,21-22,26H,15-20H2,1H3,(H,32,35).
What are the key properties of methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 494.59 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55633143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).