ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate

C18H21N3O5 — CID 23369999

IUPACethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N3O5/c1-2-25-16(22)12-26-15-7-9-21(10-8-15)18(24)20-17(23)14-5-3-13(11-19)4-6-14/h3-6,15H,2,7-10,12H2,1H3,(H,20,23,24)
InChIKeyMBODMLQWDLTNFG-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate (PubChem CID 23369999) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
PubChem CID23369999
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nameethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N3O5/c1-2-25-16(22)12-26-15-7-9-21(10-8-15)18(24)20-17(23)14-5-3-13(11-19)4-6-14/h3-6,15H,2,7-10,12H2,1H3,(H,20,23,24)
InChIKeyMBODMLQWDLTNFG-UHFFFAOYSA-N
XLogP1.45
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]-2-methoxyacetate
CID 67686896
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
4-cyano-N-(3-ethoxycyclobutyl)benzamide
CID 102610611
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate (CID 23369999) is ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(C(=O)NC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate?
The InChIKey is MBODMLQWDLTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-25-16(22)12-26-15-7-9-21(10-8-15)18(24)20-17(23)14-5-3-13(11-19)4-6-14/h3-6,15H,2,7-10,12H2,1H3,(H,20,23,24).
What are the key properties of ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate has a molecular weight of 359.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 23369999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).