[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C18H26N3O+ — CID 9248524

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)c1ccccc1
InChIInChI=1S/C18H25N3O/c1-15(16-9-5-3-6-10-16)20-13-17(22)21(2)18(14-19)11-7-4-8-12-18/h3,5-6,9-10,15,20H,4,7-8,11-13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyRTBLNGYVOFONRE-HNNXBMFYSA-O
MW300.43 g/mol
LogP2.00
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 9248524) has the molecular formula C18H26N3O+ and a molecular weight of 300.43 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID9248524
Molecular FormulaC18H26N3O+
Molecular Weight300.43 g/mol
Exact Mass300.21
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)c1ccccc1
InChIInChI=1S/C18H25N3O/c1-15(16-9-5-3-6-10-16)20-13-17(22)21(2)18(14-19)11-7-4-8-12-18/h3,5-6,9-10,15,20H,4,7-8,11-13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyRTBLNGYVOFONRE-HNNXBMFYSA-O
XLogP2.00
TPSA60.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzhydryl-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-methylazanium
CID 9494211
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
N-(1-cyanocyclobutyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025058
N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 7870610
N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 7427950
N-(1-cyanocyclohexyl)-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459337
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
N-(1-cyanocyclohexyl)-N-methyl-2-(2-phenoxyanilino)acetamide
CID 32899810
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl(naphthalen-1-yl)amino]acetamide
CID 60572836
N-(1-cyanocyclohexyl)-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 26571918
N-(1-cyanocyclohexyl)-2-(2,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 7458761

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 9248524) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)c1ccccc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is RTBLNGYVOFONRE-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H25N3O/c1-15(16-9-5-3-6-10-16)20-13-17(22)21(2)18(14-19)11-7-4-8-12-18/h3,5-6,9-10,15,20H,4,7-8,11-13H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 300.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 9248524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).