cyano 2-(1-benzylpiperidin-4-ylidene)butanoate

C17H20N2O2 — CID 91604536

IUPACcyano 2-(1-benzylpiperidin-4-ylidene)butanoate
SMILESCCC(C(=O)OC#N)=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20N2O2/c1-2-16(17(20)21-13-18)15-8-10-19(11-9-15)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
InChIKeyBYGFWAHJXDWEJN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.01
Rot. Bonds4

About cyano 2-(1-benzylpiperidin-4-ylidene)butanoate

cyano 2-(1-benzylpiperidin-4-ylidene)butanoate (PubChem CID 91604536) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is cyano 2-(1-benzylpiperidin-4-ylidene)butanoate.

Molecular Properties

Compound Namecyano 2-(1-benzylpiperidin-4-ylidene)butanoate
PubChem CID91604536
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namecyano 2-(1-benzylpiperidin-4-ylidene)butanoate
SMILESCCC(C(=O)OC#N)=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20N2O2/c1-2-16(17(20)21-13-18)15-8-10-19(11-9-15)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
InChIKeyBYGFWAHJXDWEJN-UHFFFAOYSA-N
XLogP3.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpiperidin-4-ylidene)propanenitrile
CID 20686977
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-benzylpiperidin-4-one;butane
CID 70571840
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of cyano 2-(1-benzylpiperidin-4-ylidene)butanoate?
The IUPAC name of cyano 2-(1-benzylpiperidin-4-ylidene)butanoate (CID 91604536) is cyano 2-(1-benzylpiperidin-4-ylidene)butanoate.
What is the SMILES notation for cyano 2-(1-benzylpiperidin-4-ylidene)butanoate?
The canonical SMILES for cyano 2-(1-benzylpiperidin-4-ylidene)butanoate is CCC(C(=O)OC#N)=C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of cyano 2-(1-benzylpiperidin-4-ylidene)butanoate?
The InChIKey is BYGFWAHJXDWEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-16(17(20)21-13-18)15-8-10-19(11-9-15)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3.
What are the key properties of cyano 2-(1-benzylpiperidin-4-ylidene)butanoate?
cyano 2-(1-benzylpiperidin-4-ylidene)butanoate has a molecular weight of 284.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-(1-benzylpiperidin-4-ylidene)butanoate is sourced from PubChem (CID 91604536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).