methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate

C20H26N2O4 — CID 123687132

IUPACmethyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
SMILESCC#CCOc1ccc(C(=O)NCC(C(=O)OC)N2CCCCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-3-4-14-26-17-10-8-16(9-11-17)19(23)21-15-18(20(24)25-2)22-12-6-5-7-13-22/h8-11,18H,5-7,12-15H2,1-2H3,(H,21,23)
InChIKeyLPXVMCNSHPOYGY-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.85
Rot. Bonds7

About methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate

methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate (PubChem CID 123687132) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
PubChem CID123687132
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
SMILESCC#CCOc1ccc(C(=O)NCC(C(=O)OC)N2CCCCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-3-4-14-26-17-10-8-16(9-11-17)19(23)21-15-18(20(24)25-2)22-12-6-5-7-13-22/h8-11,18H,5-7,12-15H2,1-2H3,(H,21,23)
InChIKeyLPXVMCNSHPOYGY-UHFFFAOYSA-N
XLogP1.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
CID 88876311
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 75602172
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate?
The IUPAC name of methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate (CID 123687132) is methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate.
What is the SMILES notation for methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate?
The canonical SMILES for methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate is CC#CCOc1ccc(C(=O)NCC(C(=O)OC)N2CCCCC2)cc1.
What is the InChIKey of methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate?
The InChIKey is LPXVMCNSHPOYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-4-14-26-17-10-8-16(9-11-17)19(23)21-15-18(20(24)25-2)22-12-6-5-7-13-22/h8-11,18H,5-7,12-15H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate?
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate has a molecular weight of 358.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 123687132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).