ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate

C16H21N3O2 — CID 43786390

IUPACethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-21-16(20)19-11-8-15(9-12-19)18-14-5-3-13(4-6-14)7-10-17/h3-6,15,18H,2,7-9,11-12H2,1H3
InChIKeyLGTQJNIUMXSUHY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate

ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate (PubChem CID 43786390) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
PubChem CID43786390
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-21-16(20)19-11-8-15(9-12-19)18-14-5-3-13(4-6-14)7-10-17/h3-6,15,18H,2,7-9,11-12H2,1H3
InChIKeyLGTQJNIUMXSUHY-UHFFFAOYSA-N
XLogP2.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
4-[4-(cyanomethyl)anilino]-N,N-dimethylpiperidine-1-carboxamide
CID 83268731
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168608705
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate (CID 43786390) is ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(CC#N)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate?
The InChIKey is LGTQJNIUMXSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-21-16(20)19-11-8-15(9-12-19)18-14-5-3-13(4-6-14)7-10-17/h3-6,15,18H,2,7-9,11-12H2,1H3.
What are the key properties of ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate?
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 43786390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).