2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium

C17H31N3O+2 — CID 8019164

IUPAC2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH2+]CC[NH+](C)C
InChIInChI=1S/C17H29N3O/c1-6-13(2)15-9-7-8-10-16(15)19-17(21)14(3)18-11-12-20(4)5/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,19,21)/p+2/t13-,14+/m1/s1
InChIKeyYRYHZTDMVWWJPM-KGLIPLIRSA-P
MW293.45 g/mol
LogP0.23
Rot. Bonds8

About 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium

2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium (PubChem CID 8019164) has the molecular formula C17H31N3O+2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium
PubChem CID8019164
Molecular FormulaC17H31N3O+2
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH2+]CC[NH+](C)C
InChIInChI=1S/C17H29N3O/c1-6-13(2)15-9-7-8-10-16(15)19-17(21)14(3)18-11-12-20(4)5/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,19,21)/p+2/t13-,14+/m1/s1
InChIKeyYRYHZTDMVWWJPM-KGLIPLIRSA-P
XLogP0.23
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium with MolForge

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758
(2R)-2-acetamido-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8894212
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium
CID 11923111
[(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
N-(2-butan-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 78699303
1-(2-butan-2-ylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911176
3-(2-butan-2-ylphenyl)-1,1-dimethylurea
CID 2974418
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride
CID 53262280

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium (CID 8019164) is 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH2+]CC[NH+](C)C.
What is the InChIKey of 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium?
The InChIKey is YRYHZTDMVWWJPM-KGLIPLIRSA-P. The full InChI is InChI=1S/C17H29N3O/c1-6-13(2)15-9-7-8-10-16(15)19-17(21)14(3)18-11-12-20(4)5/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,19,21)/p+2/t13-,14+/m1/s1.
What are the key properties of 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium?
2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium has a molecular weight of 293.45 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 8019164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).