[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium

C22H29N2O+ — CID 11939600

IUPAC[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
SMILESC[C@@H]1[C@H](C)CCC[C@H]1[NH2+]CC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H28N2O/c1-16-9-8-14-20(17(16)2)23-15-22(25)24-21-13-7-6-12-19(21)18-10-4-3-5-11-18/h3-7,10-13,16-17,20,23H,8-9,14-15H2,1-2H3,(H,24,25)/p+1/t16-,17-,20-/m1/s1
InChIKeyXRZYCRAKMZTCBR-MBOZVWFJSA-O
MW337.49 g/mol
LogP3.68
Rot. Bonds5

About [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium

[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium (PubChem CID 11939600) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
PubChem CID11939600
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
SMILESC[C@@H]1[C@H](C)CCC[C@H]1[NH2+]CC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H28N2O/c1-16-9-8-14-20(17(16)2)23-15-22(25)24-21-13-7-6-12-19(21)18-10-4-3-5-11-18/h3-7,10-13,16-17,20,23H,8-9,14-15H2,1-2H3,(H,24,25)/p+1/t16-,17-,20-/m1/s1
InChIKeyXRZYCRAKMZTCBR-MBOZVWFJSA-O
XLogP3.68
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium with MolForge

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Related Compounds

[(1S,2S)-2-methylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 6951801
[(1S,2S)-2-methylcyclohexyl]-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]azanium
CID 7406995
2-cyclohexyl-N-(2-phenylphenyl)acetamide
CID 1317156
3-[cycloheptyl(methyl)amino]-N-(2-phenylphenyl)propanamide
CID 55482831
2,6-dimethyl-N-(2-phenylphenyl)morpholine-4-carboxamide
CID 23604703
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
3-oxo-3-(2-phenylanilino)propanoic acid
CID 62230897
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
2-chloro-N-(2-phenylphenyl)acetamide
CID 1129350
2-(cyclopropylmethylamino)-N-(2-phenylphenyl)acetamide;hydrochloride
CID 119675331
[2-oxo-2-(2-phenylanilino)ethyl] cyclopentanecarboxylate
CID 8019936
3-[(3R)-3-methylpiperidin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30099813

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium?
The IUPAC name of [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium (CID 11939600) is [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium.
What is the SMILES notation for [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium?
The canonical SMILES for [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium is C[C@@H]1[C@H](C)CCC[C@H]1[NH2+]CC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium?
The InChIKey is XRZYCRAKMZTCBR-MBOZVWFJSA-O. The full InChI is InChI=1S/C22H28N2O/c1-16-9-8-14-20(17(16)2)23-15-22(25)24-21-13-7-6-12-19(21)18-10-4-3-5-11-18/h3-7,10-13,16-17,20,23H,8-9,14-15H2,1-2H3,(H,24,25)/p+1/t16-,17-,20-/m1/s1.
What are the key properties of [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium?
[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium has a molecular weight of 337.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-2,3-dimethylcyclohexyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium is sourced from PubChem (CID 11939600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).