4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile

C21H24ClN3O — CID 24854967

IUPAC4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
SMILESCCOc1cc(CN2CCC(Nc3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H24ClN3O/c1-2-26-21-13-17(5-8-20(21)22)15-25-11-9-19(10-12-25)24-18-6-3-16(14-23)4-7-18/h3-8,13,19,24H,2,9-12,15H2,1H3
InChIKeyIUVYZYAMTOPPLM-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.69
Rot. Bonds6

About 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile

4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 24854967) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
PubChem CID24854967
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
SMILESCCOc1cc(CN2CCC(Nc3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H24ClN3O/c1-2-26-21-13-17(5-8-20(21)22)15-25-11-9-19(10-12-25)24-18-6-3-16(14-23)4-7-18/h3-8,13,19,24H,2,9-12,15H2,1H3
InChIKeyIUVYZYAMTOPPLM-UHFFFAOYSA-N
XLogP4.69
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

[2-chloro-6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-4-pyridinyl]methanol
CID 24855125
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
1-[(4-ethoxyphenyl)methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 4551536
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
4-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]amino]benzonitrile
CID 91614054
5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
CID 11848727
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 69151737

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile (CID 24854967) is 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile is CCOc1cc(CN2CCC(Nc3ccc(C#N)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is IUVYZYAMTOPPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-2-26-21-13-17(5-8-20(21)22)15-25-11-9-19(10-12-25)24-18-6-3-16(14-23)4-7-18/h3-8,13,19,24H,2,9-12,15H2,1H3.
What are the key properties of 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile?
4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 369.90 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 24854967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).