2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide

C22H28ClN3O — CID 90752965

IUPAC2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H28ClN3O/c23-20-7-5-17(6-8-20)18-10-13-26(14-11-18)12-9-16-1-3-19(4-2-16)21(15-24)22(25)27/h5-8,10,16,19,21H,1-4,9,11-14H2,(H2,25,27)
InChIKeyGBYMVZQXXLMWHM-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide

2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide (PubChem CID 90752965) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
PubChem CID90752965
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H28ClN3O/c23-20-7-5-17(6-8-20)18-10-13-26(14-11-18)12-9-16-1-3-19(4-2-16)21(15-24)22(25)27/h5-8,10,16,19,21H,1-4,9,11-14H2,(H2,25,27)
InChIKeyGBYMVZQXXLMWHM-UHFFFAOYSA-N
XLogP4.25
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The IUPAC name of 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide (CID 90752965) is 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide.
What is the SMILES notation for 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The canonical SMILES for 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide is N#CC(C(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The InChIKey is GBYMVZQXXLMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-20-7-5-17(6-8-20)18-10-13-26(14-11-18)12-9-16-1-3-19(4-2-16)21(15-24)22(25)27/h5-8,10,16,19,21H,1-4,9,11-14H2,(H2,25,27).
What are the key properties of 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide has a molecular weight of 385.94 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide is sourced from PubChem (CID 90752965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).