2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine

C17H18Cl4N8 — CID 87731251

IUPAC2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1c(Cl)cccc1Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4.C8H8Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h3-4H,1-2,12H2,(H2,13,14,15);1-4H,(H4,11,12,14)/b;13-4+
InChIKeyGXQBAKKFTXMEFY-XCWXIADUSA-N
MW476.20 g/mol
LogP3.55
Rot. Bonds3

About 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine (PubChem CID 87731251) has the molecular formula C17H18Cl4N8 and a molecular weight of 476.20 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
PubChem CID87731251
Molecular FormulaC17H18Cl4N8
Molecular Weight476.20 g/mol
Exact Mass474.04
IUPAC Name2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1c(Cl)cccc1Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4.C8H8Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h3-4H,1-2,12H2,(H2,13,14,15);1-4H,(H4,11,12,14)/b;13-4+
InChIKeyGXQBAKKFTXMEFY-XCWXIADUSA-N
XLogP3.55
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.20
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine?
The IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine (CID 87731251) is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine is NC(N)=N/N=C/c1c(Cl)cccc1Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine?
The InChIKey is GXQBAKKFTXMEFY-XCWXIADUSA-N. The full InChI is InChI=1S/C9H10Cl2N4.C8H8Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h3-4H,1-2,12H2,(H2,13,14,15);1-4H,(H4,11,12,14)/b;13-4+.
What are the key properties of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine?
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine has a molecular weight of 476.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 87731251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).