[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium

C25H36N3O3+ — CID 8834662

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
SMILESCC[C@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2cc(NC(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C25H35N3O3/c1-7-17(4)19-8-10-20(11-9-19)25(16(2)3)26-15-24(30)28-22-14-21(27-18(5)29)12-13-23(22)31-6/h8-14,16-17,25-26H,7,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,25+/m0/s1
InChIKeyUFILVDRYUJMLGM-SSOJOUAXSA-O
MW426.58 g/mol
LogP4.07
Rot. Bonds10

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium (PubChem CID 8834662) has the molecular formula C25H36N3O3+ and a molecular weight of 426.58 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
PubChem CID8834662
Molecular FormulaC25H36N3O3+
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
SMILESCC[C@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2cc(NC(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C25H35N3O3/c1-7-17(4)19-8-10-20(11-9-19)25(16(2)3)26-15-24(30)28-22-14-21(27-18(5)29)12-13-23(22)31-6/h8-14,16-17,25-26H,7,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,25+/m0/s1
InChIKeyUFILVDRYUJMLGM-SSOJOUAXSA-O
XLogP4.07
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996261
N-(5-acetamido-2-methoxyphenyl)-2-[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetamide
CID 8834661
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8922979
[2-(2-acetylhydrazinyl)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834429
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834577
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8834303
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
N-(5-acetamido-2-methoxyphenyl)-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]acetamide
CID 8971255
N-(5-acetamido-2-methoxyphenyl)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetamide
CID 9129845
N-(5-acetamido-2-methoxyphenyl)-3-chloropropanamide
CID 43236542

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium (CID 8834662) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium is CC[C@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2cc(NC(C)=O)ccc2OC)C(C)C)cc1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The InChIKey is UFILVDRYUJMLGM-SSOJOUAXSA-O. The full InChI is InChI=1S/C25H35N3O3/c1-7-17(4)19-8-10-20(11-9-19)25(16(2)3)26-15-24(30)28-22-14-21(27-18(5)29)12-13-23(22)31-6/h8-14,16-17,25-26H,7,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,25+/m0/s1.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium has a molecular weight of 426.58 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium is sourced from PubChem (CID 8834662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).