[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium

C19H19Cl2N4O2+ — CID 2658151

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-12(19(27)24-14-5-3-13(10-22)4-6-14)25(2)11-18(26)23-15-7-8-16(20)17(21)9-15/h3-9,12H,11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1
InChIKeyBXNGJJSYNFSVTH-LBPRGKRZSA-O
MW406.29 g/mol
LogP2.35
Rot. Bonds6

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 2658151) has the molecular formula C19H19Cl2N4O2+ and a molecular weight of 406.29 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
PubChem CID2658151
Molecular FormulaC19H19Cl2N4O2+
Molecular Weight406.29 g/mol
Exact Mass405.09
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-12(19(27)24-14-5-3-13(10-22)4-6-14)25(2)11-18(26)23-15-7-8-16(20)17(21)9-15/h3-9,12H,11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1
InChIKeyBXNGJJSYNFSVTH-LBPRGKRZSA-O
XLogP2.35
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
(2S)-N-(4-cyanophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7433052
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
(2R)-N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]propanamide
CID 2658774
benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274779
[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2698653
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium (CID 2658151) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium is C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BXNGJJSYNFSVTH-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-12(19(27)24-14-5-3-13(10-22)4-6-14)25(2)11-18(26)23-15-7-8-16(20)17(21)9-15/h3-9,12H,11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 406.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2658151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).