N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide

C18H22N2O — CID 31679594

IUPACN-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H22N2O/c19-12-13-5-7-15(8-6-13)18(21)20-17-10-9-14-3-1-2-4-16(14)11-17/h5-8,14,16-17H,1-4,9-11H2,(H,20,21)/t14-,16-,17-/m1/s1
InChIKeyJPXIORIYKBSQLA-DJIMGWMZSA-N
MW282.39 g/mol
LogP3.65
Rot. Bonds2

About N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide

N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide (PubChem CID 31679594) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
PubChem CID31679594
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H22N2O/c19-12-13-5-7-15(8-6-13)18(21)20-17-10-9-14-3-1-2-4-16(14)11-17/h5-8,14,16-17H,1-4,9-11H2,(H,20,21)/t14-,16-,17-/m1/s1
InChIKeyJPXIORIYKBSQLA-DJIMGWMZSA-N
XLogP3.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-N-(3-methylcyclohexyl)benzamide
CID 43244094
N-[(2S)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-phenylbenzamide
CID 175179674
4-cyano-N-(3,5-dimethylcyclohexyl)benzamide
CID 64724364
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
N-(2-bromocyclohexyl)-4-cyanobenzamide
CID 114311872
N-(2-bromocycloheptyl)-4-cyanobenzamide
CID 113395146
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
N-(4-cyclohexylcyclooctyl)benzamide
CID 166761299
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 124743149
3-[(4-cyanobenzoyl)amino]-N-cyclopropylbenzamide
CID 16567527

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide (CID 31679594) is N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide?
The InChIKey is JPXIORIYKBSQLA-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H22N2O/c19-12-13-5-7-15(8-6-13)18(21)20-17-10-9-14-3-1-2-4-16(14)11-17/h5-8,14,16-17H,1-4,9-11H2,(H,20,21)/t14-,16-,17-/m1/s1.
What are the key properties of N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide?
N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide has a molecular weight of 282.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 31679594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).