(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide

C22H30N2O2 — CID 8512129

IUPAC(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2/c1-14(21(26)24-20-5-3-19(4-6-20)15(2)25)23-13-22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,14,16-18,23H,7-13H2,1-2H3,(H,24,26)/t14-,16?,17?,18?,22?/m0/s1
InChIKeyDRVIARRBTPPSNF-DFLMZXFUSA-N
MW354.49 g/mol
LogP4.02
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide

(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide (PubChem CID 8512129) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
PubChem CID8512129
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O2/c1-14(21(26)24-20-5-3-19(4-6-20)15(2)25)23-13-22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,14,16-18,23H,7-13H2,1-2H3,(H,24,26)/t14-,16?,17?,18?,22?/m0/s1
InChIKeyDRVIARRBTPPSNF-DFLMZXFUSA-N
XLogP4.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 8512183
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium
CID 8512132
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
CID 9358575
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
(2R)-N-(4-acetylphenyl)-2-(carbamoylamino)propanamide
CID 2366200
N-(4-acetylphenyl)-N'-[1-(1-adamantyl)ethyl]oxamide
CID 108509023
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
(2R)-N-(4-acetylphenyl)-2-(2-phenylethylamino)propanamide
CID 2437197
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N-phenylpropanamide
CID 115454689

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide (CID 8512129) is (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide?
The InChIKey is DRVIARRBTPPSNF-DFLMZXFUSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-14(21(26)24-20-5-3-19(4-6-20)15(2)25)23-13-22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,14,16-18,23H,7-13H2,1-2H3,(H,24,26)/t14-,16?,17?,18?,22?/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide?
(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide has a molecular weight of 354.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide is sourced from PubChem (CID 8512129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).