2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide

C20H22Cl4N6 — CID 91299306

IUPAC2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide
SMILESCC(C/N=N/CC(CCl)/C(N)=N/c1ccc(Cl)cc1Cl)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl4N6/c1-12(19(25)29-16-5-2-14(22)3-6-16)10-27-28-11-13(9-21)20(26)30-18-7-4-15(23)8-17(18)24/h2-8,12-13H,9-11H2,1H3,(H2,25,29)(H2,26,30)/b28-27+
InChIKeyQOBBILISMXDJEV-BYYHNAKLSA-N
MW488.25 g/mol
LogP6.27
Rot. Bonds9

About 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide

2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide (PubChem CID 91299306) has the molecular formula C20H22Cl4N6 and a molecular weight of 488.25 g/mol. Its IUPAC name is 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide.

Molecular Properties

Compound Name2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide
PubChem CID91299306
Molecular FormulaC20H22Cl4N6
Molecular Weight488.25 g/mol
Exact Mass486.07
IUPAC Name2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide
SMILESCC(C/N=N/CC(CCl)/C(N)=N/c1ccc(Cl)cc1Cl)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl4N6/c1-12(19(25)29-16-5-2-14(22)3-6-16)10-27-28-11-13(9-21)20(26)30-18-7-4-15(23)8-17(18)24/h2-8,12-13H,9-11H2,1H3,(H2,25,29)(H2,26,30)/b28-27+
InChIKeyQOBBILISMXDJEV-BYYHNAKLSA-N
XLogP6.27
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dichlorophenyl)-2-methylpropanimidamide
CID 63174312
3-[[(2R)-3-amino-2-methyl-3-phenyliminopropyl]diazenyl]-2-methyl-N'-phenylpropanimidamide
CID 159784015
N'-(4-chlorophenyl)-3-methylbutanimidamide
CID 22285644
4-[(2,4-dichlorophenyl)diazenyl]aniline
CID 23338727
(2R)-2-(2,4-dichlorophenoxy)-N'-hydroxypropanimidamide
CID 7222417
1-chloroethyl-(2,4-dichlorophenyl)diazene
CID 91379926
N-(2,4-dichlorophenyl)-1-[6-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride
CID 158753495
N'-(2,5-dichlorophenyl)ethanimidamide
CID 63173337
3-[1-(2,4-dichlorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025241
ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate
CID 144743513
4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide?
The IUPAC name of 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide (CID 91299306) is 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide.
What is the SMILES notation for 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide?
The canonical SMILES for 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide is CC(C/N=N/CC(CCl)/C(N)=N/c1ccc(Cl)cc1Cl)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide?
The InChIKey is QOBBILISMXDJEV-BYYHNAKLSA-N. The full InChI is InChI=1S/C20H22Cl4N6/c1-12(19(25)29-16-5-2-14(22)3-6-16)10-27-28-11-13(9-21)20(26)30-18-7-4-15(23)8-17(18)24/h2-8,12-13H,9-11H2,1H3,(H2,25,29)(H2,26,30)/b28-27+.
What are the key properties of 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide?
2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide has a molecular weight of 488.25 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-amino-3-(4-chlorophenyl)imino-2-methylpropyl]diazenyl]methyl]-3-chloro-N'-(2,4-dichlorophenyl)propanimidamide is sourced from PubChem (CID 91299306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).