[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

C19H22Cl2N3O3+ — CID 9198071

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H21Cl2N3O3/c1-12(19(26)23-13-5-4-6-15(9-13)27-3)24(2)11-18(25)22-14-7-8-16(20)17(21)10-14/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)/p+1/t12-/m1/s1
InChIKeyLNLGYLRYBOWGOG-GFCCVEGCSA-O
MW411.31 g/mol
LogP2.48
Rot. Bonds7

About [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9198071) has the molecular formula C19H22Cl2N3O3+ and a molecular weight of 411.31 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9198071
Molecular FormulaC19H22Cl2N3O3+
Molecular Weight411.31 g/mol
Exact Mass410.10
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H21Cl2N3O3/c1-12(19(26)23-13-5-4-6-15(9-13)27-3)24(2)11-18(25)22-14-7-8-16(20)17(21)10-14/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)/p+1/t12-/m1/s1
InChIKeyLNLGYLRYBOWGOG-GFCCVEGCSA-O
XLogP2.48
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588243
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592727
[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
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 2658151
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198373
[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198366
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (CID 9198071) is [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is COc1cccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is LNLGYLRYBOWGOG-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-12(19(26)23-13-5-4-6-15(9-13)27-3)24(2)11-18(25)22-14-7-8-16(20)17(21)10-14/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)/p+1/t12-/m1/s1.
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 411.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9198071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).