ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate

C15H18BrN3O2 — CID 114901382

IUPACethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-14-9-12(16)4-3-11(14)10-17/h3-4,9,13,18H,2,5-8H2,1H3
InChIKeyHMIFEYSDVOQYTB-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.35
Rot. Bonds3

About ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate

ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate (PubChem CID 114901382) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
PubChem CID114901382
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nameethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-14-9-12(16)4-3-11(14)10-17/h3-4,9,13,18H,2,5-8H2,1H3
InChIKeyHMIFEYSDVOQYTB-UHFFFAOYSA-N
XLogP3.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
ethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003675
5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
CID 97350219
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-[3-(2-cyanoanilino)propanoylamino]piperidine-1-carboxylate
CID 109028898
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
4-(5-bromo-2-methylanilino)piperidine-1-carboxamide
CID 43787891
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate (CID 114901382) is ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(Br)ccc2C#N)CC1.
What is the InChIKey of ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate?
The InChIKey is HMIFEYSDVOQYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-14-9-12(16)4-3-11(14)10-17/h3-4,9,13,18H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate?
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 114901382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).