ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate

C18H25N3O4 — CID 78822822

IUPACethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(CCC#N)Cc2ccco2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-24-18(23)15-6-10-21(11-7-15)17(22)14-20(9-4-8-19)13-16-5-3-12-25-16/h3,5,12,15H,2,4,6-7,9-11,13-14H2,1H3
InChIKeyLKBSBYBHJSHXKE-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.80
Rot. Bonds8

About ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate (PubChem CID 78822822) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
PubChem CID78822822
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(CCC#N)Cc2ccco2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-24-18(23)15-6-10-21(11-7-15)17(22)14-20(9-4-8-19)13-16-5-3-12-25-16/h3,5,12,15H,2,4,6-7,9-11,13-14H2,1H3
InChIKeyLKBSBYBHJSHXKE-UHFFFAOYSA-N
XLogP1.80
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78820956
ethyl 1-[2-[bis(furan-2-ylmethyl)amino]acetyl]piperidine-2-carboxylate
CID 55446136
3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823071
3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823036
3-[furan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326895
(3S)-1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 94409683
ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate
CID 78821358
ethyl 4-[2-[[4-(cyclopropylcarbamoyl)phenyl]methyl-(furan-2-ylmethyl)amino]acetyl]piperazine-1-carboxylate
CID 34215828
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate (CID 78822822) is ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(CCC#N)Cc2ccco2)CC1.
What is the InChIKey of ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate?
The InChIKey is LKBSBYBHJSHXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-24-18(23)15-6-10-21(11-7-15)17(22)14-20(9-4-8-19)13-16-5-3-12-25-16/h3,5,12,15H,2,4,6-7,9-11,13-14H2,1H3.
What are the key properties of ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 78822822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).