[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C23H31ClN3O+ — CID 8636309

IUPAC[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O/c1-16(20-3-5-21(24)6-4-20)26-15-22(28)27(8-2-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h3-6,16-19,26H,2,8-15H2,1H3/p+1/t16-,17?,18?,19?,23?/m0/s1
InChIKeyMCQVALHMAAQINZ-LXGFQCHUSA-O
MW400.97 g/mol
LogP3.68
Rot. Bonds7

About [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8636309) has the molecular formula C23H31ClN3O+ and a molecular weight of 400.97 g/mol. Its IUPAC name is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8636309
Molecular FormulaC23H31ClN3O+
Molecular Weight400.97 g/mol
Exact Mass400.22
IUPAC Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O/c1-16(20-3-5-21(24)6-4-20)26-15-22(28)27(8-2-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h3-6,16-19,26H,2,8-15H2,1H3/p+1/t16-,17?,18?,19?,23?/m0/s1
InChIKeyMCQVALHMAAQINZ-LXGFQCHUSA-O
XLogP3.68
TPSA60.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 8636309) is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is MCQVALHMAAQINZ-LXGFQCHUSA-O. The full InChI is InChI=1S/C23H30ClN3O/c1-16(20-3-5-21(24)6-4-20)26-15-22(28)27(8-2-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h3-6,16-19,26H,2,8-15H2,1H3/p+1/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 400.97 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8636309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).