[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C23H32N3O3+ — CID 9198373

IUPAC[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C23H31N3O3/c1-6-16(2)20-12-7-8-13-21(20)25-23(28)17(3)26(4)15-22(27)24-18-10-9-11-19(14-18)29-5/h7-14,16-17H,6,15H2,1-5H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m1/s1
InChIKeyXKVLOPXKWRSARC-IAGOWNOFSA-O
MW398.53 g/mol
LogP2.69
Rot. Bonds9

About [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9198373) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9198373
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C23H31N3O3/c1-6-16(2)20-12-7-8-13-21(20)25-23(28)17(3)26(4)15-22(27)24-18-10-9-11-19(14-18)29-5/h7-14,16-17H,6,15H2,1-5H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m1/s1
InChIKeyXKVLOPXKWRSARC-IAGOWNOFSA-O
XLogP2.69
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222615
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588243
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8555304
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286355
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338380
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
1-(3-methoxyphenyl)-3-(2-propan-2-ylphenyl)urea
CID 99129467
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592727
[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198366

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9198373) is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1cccc(OC)c1.
What is the InChIKey of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XKVLOPXKWRSARC-IAGOWNOFSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-6-16(2)20-12-7-8-13-21(20)25-23(28)17(3)26(4)15-22(27)24-18-10-9-11-19(14-18)29-5/h7-14,16-17H,6,15H2,1-5H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m1/s1.
What are the key properties of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 398.53 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9198373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).