[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium

C21H35N2O+ — CID 11923111

IUPAC[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH2+][C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H34N2O/c1-6-14(2)18-11-7-8-12-20(18)23-21(24)17(5)22-19-13-9-10-15(3)16(19)4/h7-8,11-12,14-17,19,22H,6,9-10,13H2,1-5H3,(H,23,24)/p+1/t14-,15-,16-,17+,19+/m0/s1
InChIKeyACBYZPWRICIIFT-YTGMWSOZSA-O
MW331.52 g/mol
LogP3.92
Rot. Bonds6

About [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium (PubChem CID 11923111) has the molecular formula C21H35N2O+ and a molecular weight of 331.52 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium.

Molecular Properties

Compound Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
PubChem CID11923111
Molecular FormulaC21H35N2O+
Molecular Weight331.52 g/mol
Exact Mass331.27
IUPAC Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH2+][C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H34N2O/c1-6-14(2)18-11-7-8-12-20(18)23-21(24)17(5)22-19-13-9-10-15(3)16(19)4/h7-8,11-12,14-17,19,22H,6,9-10,13H2,1-5H3,(H,23,24)/p+1/t14-,15-,16-,17+,19+/m0/s1
InChIKeyACBYZPWRICIIFT-YTGMWSOZSA-O
XLogP3.92
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
CID 11923109
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
CID 11923113
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923114
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11946760
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
CID 11939482
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium
CID 8019164
N-[2-[(2S)-butan-2-yl]phenyl]cyclopropanecarboxamide
CID 9497565
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758
N-(2-butan-2-ylphenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503858
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium?
The IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium (CID 11923111) is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium.
What is the SMILES notation for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium?
The canonical SMILES for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH2+][C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium?
The InChIKey is ACBYZPWRICIIFT-YTGMWSOZSA-O. The full InChI is InChI=1S/C21H34N2O/c1-6-14(2)18-11-7-8-12-20(18)23-21(24)17(5)22-19-13-9-10-15(3)16(19)4/h7-8,11-12,14-17,19,22H,6,9-10,13H2,1-5H3,(H,23,24)/p+1/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium?
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium has a molecular weight of 331.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium is sourced from PubChem (CID 11923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).