[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium

C25H36N3O3+ — CID 8996261

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)C[NH2+][C@H](c1ccc(CC(C)C)cc1)C(C)C
InChIInChI=1S/C25H35N3O3/c1-16(2)13-19-7-9-20(10-8-19)25(17(3)4)26-15-24(30)28-22-14-21(27-18(5)29)11-12-23(22)31-6/h7-12,14,16-17,25-26H,13,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t25-/m0/s1
InChIKeyDPFDBLATVQOGQB-VWLOTQADSA-O
MW426.58 g/mol
LogP3.75
Rot. Bonds10

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium (PubChem CID 8996261) 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]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
PubChem CID8996261
Molecular FormulaC25H36N3O3+
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)C[NH2+][C@H](c1ccc(CC(C)C)cc1)C(C)C
InChIInChI=1S/C25H35N3O3/c1-16(2)13-19-7-9-20(10-8-19)25(17(3)4)26-15-24(30)28-22-14-21(27-18(5)29)11-12-23(22)31-6/h7-12,14,16-17,25-26H,13,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t25-/m0/s1
InChIKeyDPFDBLATVQOGQB-VWLOTQADSA-O
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium with MolForge

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Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834662
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8922979
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
N-(5-acetamido-2-methoxyphenyl)-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]acetamide
CID 8971255
N-(5-acetamido-2-methoxyphenyl)-2-(4-methylphenyl)acetamide
CID 17432370
N-(5-acetamido-2-methoxyphenyl)-2-[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetamide
CID 8834661
N-(5-acetamido-2-methoxyphenyl)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetamide
CID 9129845
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996254
N-[3-(2,2-difluoroethylamino)-4-methoxyphenyl]acetamide
CID 154366600
N-(5-acetamido-2-methoxyphenyl)-3-chloropropanamide
CID 43236542
N-(5-acetamido-2-methoxyphenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 33178137
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996223

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium (CID 8996261) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium is COc1ccc(NC(C)=O)cc1NC(=O)C[NH2+][C@H](c1ccc(CC(C)C)cc1)C(C)C.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium?
The InChIKey is DPFDBLATVQOGQB-VWLOTQADSA-O. The full InChI is InChI=1S/C25H35N3O3/c1-16(2)13-19-7-9-20(10-8-19)25(17(3)4)26-15-24(30)28-22-14-21(27-18(5)29)11-12-23(22)31-6/h7-12,14,16-17,25-26H,13,15H2,1-6H3,(H,27,29)(H,28,30)/p+1/t25-/m0/s1.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium has a molecular weight of 426.58 g/mol, XLogP of 3.75, 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]-[(1S)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium is sourced from PubChem (CID 8996261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).