N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide

C23H30ClN3O — CID 8598614

IUPACN-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
SMILESC[C@@H](NCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C23H30ClN3O/c1-16(20-5-2-3-6-21(20)24)26-15-22(28)27(8-4-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h2-3,5-6,16-19,26H,4,8-15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyVNGJCEKEFVNFNP-DNBYOKIBSA-N
MW399.97 g/mol
LogP4.70
Rot. Bonds7

About N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide

N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide (PubChem CID 8598614) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
PubChem CID8598614
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC NameN-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
SMILESC[C@@H](NCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C23H30ClN3O/c1-16(20-5-2-3-6-21(20)24)26-15-22(28)27(8-4-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h2-3,5-6,16-19,26H,4,8-15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyVNGJCEKEFVNFNP-DNBYOKIBSA-N
XLogP4.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 46527143
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636309
2-[1-(2-chlorophenyl)ethylamino]-N-cyclohexyl-N-methylacetamide
CID 78825273
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-ethyl-N-methylacetamide
CID 81379327
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60965369
N-benzyl-2-[1-(2-chlorophenyl)ethylamino]-N-cyclopropylacetamide
CID 78896142
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
2-[1-(2-chlorophenyl)ethylamino]-N-(dicyclopropylmethyl)acetamide
CID 86918952
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-cyclopropylacetamide
CID 81378498
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 9306428
2-chloro-N-[1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 60694536
2-chloro-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81379340

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide (CID 8598614) is N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide is C[C@@H](NCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2)c1ccccc1Cl.
What is the InChIKey of N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The InChIKey is VNGJCEKEFVNFNP-DNBYOKIBSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-16(20-5-2-3-6-21(20)24)26-15-22(28)27(8-4-7-25)23-12-17-9-18(13-23)11-19(10-17)14-23/h2-3,5-6,16-19,26H,4,8-15H2,1H3/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide has a molecular weight of 399.97 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 8598614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).