N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide

C22H31N3O3 — CID 98271399

IUPACN-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)CN[C@@H](C)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C22H31N3O3/c1-14(21-8-16-7-17(9-21)11-22(28,10-16)13-21)23-12-20(27)25-19-6-4-3-5-18(19)24-15(2)26/h3-6,14,16-17,23,28H,7-13H2,1-2H3,(H,24,26)(H,25,27)/t14-,16-,17-,21?,22?/m0/s1
InChIKeyIGFMYNLJZJHLMB-ZCHKWMPYSA-N
MW385.51 g/mol
LogP2.89
Rot. Bonds6

About N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide

N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide (PubChem CID 98271399) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide
PubChem CID98271399
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)CN[C@@H](C)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C22H31N3O3/c1-14(21-8-16-7-17(9-21)11-22(28,10-16)13-21)23-12-20(27)25-19-6-4-3-5-18(19)24-15(2)26/h3-6,14,16-17,23,28H,7-13H2,1-2H3,(H,24,26)(H,25,27)/t14-,16-,17-,21?,22?/m0/s1
InChIKeyIGFMYNLJZJHLMB-ZCHKWMPYSA-N
XLogP2.89
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-methylpropanamide
CID 162496168
3-(1-phenylethyl)adamantan-1-ol
CID 178183380
2-(2-acetamidophenoxy)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7867259
3-[1-[(4,5-dimethylfuran-2-yl)methylamino]ethyl]adamantan-1-ol
CID 131932725
N-(2,5-dimethylphenyl)-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetamide
CID 9034291
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 167769199
2-(3-hydroxy-1-adamantyl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 24540776
N-(2-fluorophenyl)-3-(3-hydroxy-1-adamantyl)propanamide
CID 158486688
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-[(3-hydroxy-1-adamantyl)amino]-N-(3-methylphenyl)acetamide
CID 154930175
2-(3-hydroxy-1-adamantyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 24544705
(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
CID 98329428

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide?
The IUPAC name of N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide (CID 98271399) is N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide.
What is the SMILES notation for N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide?
The canonical SMILES for N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide is CC(=O)Nc1ccccc1NC(=O)CN[C@@H](C)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2.
What is the InChIKey of N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide?
The InChIKey is IGFMYNLJZJHLMB-ZCHKWMPYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(21-8-16-7-17(9-21)11-22(28,10-16)13-21)23-12-20(27)25-19-6-4-3-5-18(19)24-15(2)26/h3-6,14,16-17,23,28H,7-13H2,1-2H3,(H,24,26)(H,25,27)/t14-,16-,17-,21?,22?/m0/s1.
What are the key properties of N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide?
N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidophenyl)-2-[[(1S)-1-[(5S,7S)-3-hydroxy-1-adamantyl]ethyl]amino]acetamide is sourced from PubChem (CID 98271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).