ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate

C21H29N3O2 — CID 67405143

IUPACethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(C#N)c(NC2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C21H29N3O2/c1-2-26-21(25)16-6-7-17(15-22)20(14-16)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-7,14,18-19,23H,2-5,8-13H2,1H3
InChIKeyHKEXUPPXDPCLTK-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate

ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate (PubChem CID 67405143) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
PubChem CID67405143
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(C#N)c(NC2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C21H29N3O2/c1-2-26-21(25)16-6-7-17(15-22)20(14-16)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-7,14,18-19,23H,2-5,8-13H2,1H3
InChIKeyHKEXUPPXDPCLTK-UHFFFAOYSA-N
XLogP3.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
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CID 160671023
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 4-cyano-3-(2-methylpropylamino)benzoate
CID 67405767
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133442510
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
CID 71270984
ethyl 2-(cyclopropylamino)benzoate
CID 103438878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate (CID 67405143) is ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate is CCOC(=O)c1ccc(C#N)c(NC2CCC(N3CCCCC3)CC2)c1.
What is the InChIKey of ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate?
The InChIKey is HKEXUPPXDPCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-2-26-21(25)16-6-7-17(15-22)20(14-16)23-18-8-10-19(11-9-18)24-12-4-3-5-13-24/h6-7,14,18-19,23H,2-5,8-13H2,1H3.
What are the key properties of ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate?
ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate has a molecular weight of 355.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate is sourced from PubChem (CID 67405143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).