[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium

C20H37N3O+2 — CID 7874057

IUPAC[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)[C@H](C)[NH2+]CC(C)(C)C[NH+](C)C)cc1
InChIInChI=1S/C20H35N3O/c1-8-15(2)17-9-11-18(12-10-17)22-19(24)16(3)21-13-20(4,5)14-23(6)7/h9-12,15-16,21H,8,13-14H2,1-7H3,(H,22,24)/p+2/t15-,16-/m0/s1
InChIKeySACHYHKHZUGKQY-HOTGVXAUSA-P
MW335.54 g/mol
LogP1.26
Rot. Bonds9

About [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium

[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium (PubChem CID 7874057) has the molecular formula C20H37N3O+2 and a molecular weight of 335.54 g/mol. Its IUPAC name is [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
PubChem CID7874057
Molecular FormulaC20H37N3O+2
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Name[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)[C@H](C)[NH2+]CC(C)(C)C[NH+](C)C)cc1
InChIInChI=1S/C20H35N3O/c1-8-15(2)17-9-11-18(12-10-17)22-19(24)16(3)21-13-20(4,5)14-23(6)7/h9-12,15-16,21H,8,13-14H2,1-7H3,(H,22,24)/p+2/t15-,16-/m0/s1
InChIKeySACHYHKHZUGKQY-HOTGVXAUSA-P
XLogP1.26
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834176
N-(4-butan-2-ylphenyl)-2,3-dihydroxy-N'-methylbutanediamide
CID 23585233
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241
ethyl-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 2443102
ethyl-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 2443104
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The IUPAC name of [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium (CID 7874057) is [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium.
What is the SMILES notation for [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The canonical SMILES for [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium is CC[C@H](C)c1ccc(NC(=O)[C@H](C)[NH2+]CC(C)(C)C[NH+](C)C)cc1.
What is the InChIKey of [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
The InChIKey is SACHYHKHZUGKQY-HOTGVXAUSA-P. The full InChI is InChI=1S/C20H35N3O/c1-8-15(2)17-9-11-18(12-10-17)22-19(24)16(3)21-13-20(4,5)14-23(6)7/h9-12,15-16,21H,8,13-14H2,1-7H3,(H,22,24)/p+2/t15-,16-/m0/s1.
What are the key properties of [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium?
[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium has a molecular weight of 335.54 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium is sourced from PubChem (CID 7874057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).