[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

C19H21ClN3O4+ — CID 2449031

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O4/c1-12(19(25)22-15-7-8-16-17(9-15)27-11-26-16)23(2)10-18(24)21-14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/t12-/m1/s1
InChIKeyQBWFITGMYMNJBW-GFCCVEGCSA-O
MW390.85 g/mol
LogP1.55
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 2449031) has the molecular formula C19H21ClN3O4+ and a molecular weight of 390.85 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID2449031
Molecular FormulaC19H21ClN3O4+
Molecular Weight390.85 g/mol
Exact Mass390.12
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O4/c1-12(19(25)22-15-7-8-16-17(9-15)27-11-26-16)23(2)10-18(24)21-14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/t12-/m1/s1
InChIKeyQBWFITGMYMNJBW-GFCCVEGCSA-O
XLogP1.55
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912875
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711692
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711690
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (CID 2449031) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is C[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is QBWFITGMYMNJBW-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H20ClN3O4/c1-12(19(25)22-15-7-8-16-17(9-15)27-11-26-16)23(2)10-18(24)21-14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/t12-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 390.85 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2449031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).