[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium

C22H31N2O2+ — CID 8512132

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)[NH2+]CC23CC4CC(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)/p+1/t14-,16?,17?,18?,22?/m1/s1
InChIKeyDRVIARRBTPPSNF-YMXMSLLWSA-O
MW355.50 g/mol
LogP3.00
Rot. Bonds6

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium (PubChem CID 8512132) has the molecular formula C22H31N2O2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium
PubChem CID8512132
Molecular FormulaC22H31N2O2+
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)[NH2+]CC23CC4CC(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)/p+1/t14-,16?,17?,18?,22?/m1/s1
InChIKeyDRVIARRBTPPSNF-YMXMSLLWSA-O
XLogP3.00
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
CID 8512129
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
N-(4-acetylphenyl)-N'-[1-(1-adamantyl)ethyl]oxamide
CID 108509023
1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8512236
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 42123413
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]azanium
CID 2096080
N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372419
(2R)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98292646

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium (CID 8512132) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium is CC(=O)c1ccc(NC(=O)[C@@H](C)[NH2+]CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium?
The InChIKey is DRVIARRBTPPSNF-YMXMSLLWSA-O. 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)/p+1/t14-,16?,17?,18?,22?/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium has a molecular weight of 355.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium is sourced from PubChem (CID 8512132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).