2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine

C15H14Cl2I2N4 — CID 57041650

IUPAC2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1ccc(I)cc1Cl)c1c(Cl)cccc1I
InChIInChI=1S/C15H14Cl2I2N4/c1-23(14-10(16)3-2-4-12(14)19)15(20)22-8-21-13-6-5-9(18)7-11(13)17/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyIZNCEANSDXHNOA-UHFFFAOYSA-N
MW575.02 g/mol
LogP5.02
Rot. Bonds4

About 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine

2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine (PubChem CID 57041650) has the molecular formula C15H14Cl2I2N4 and a molecular weight of 575.02 g/mol. Its IUPAC name is 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine
PubChem CID57041650
Molecular FormulaC15H14Cl2I2N4
Molecular Weight575.02 g/mol
Exact Mass573.87
IUPAC Name2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1ccc(I)cc1Cl)c1c(Cl)cccc1I
InChIInChI=1S/C15H14Cl2I2N4/c1-23(14-10(16)3-2-4-12(14)19)15(20)22-8-21-13-6-5-9(18)7-11(13)17/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyIZNCEANSDXHNOA-UHFFFAOYSA-N
XLogP5.02
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine
CID 57219803
1-(2-chloro-4-iodoanilino)-2,3-dimethylbutan-2-ol
CID 107606330
N-butyl-2-chloro-4-iodoaniline
CID 43733829
2-chloro-N-(2-chloro-4-iodophenyl)acetamide
CID 43701527
2-chloro-N-(2-chloroprop-2-enyl)-4-iodoaniline
CID 107606379
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606996
3-(2-chloro-4-iodoanilino)-N'-hydroxypentanimidamide
CID 107607002
4-(2-chloro-4-iodoanilino)butan-1-ol
CID 107606514
2-amino-N-(2-chloro-4-iodophenyl)-2-methylbutanamide
CID 79796935
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
1-amino-3-(2-chloro-4-iodophenyl)-2-propylguanidine
CID 107605066
2-chloro-4-iodo-N-[(E)-3-phenylprop-2-enyl]aniline
CID 107606608

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine?
The IUPAC name of 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine (CID 57041650) is 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine.
What is the SMILES notation for 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine?
The canonical SMILES for 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine is CN(C(N)=NCNc1ccc(I)cc1Cl)c1c(Cl)cccc1I.
What is the InChIKey of 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine?
The InChIKey is IZNCEANSDXHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2I2N4/c1-23(14-10(16)3-2-4-12(14)19)15(20)22-8-21-13-6-5-9(18)7-11(13)17/h2-7,21H,8H2,1H3,(H2,20,22).
What are the key properties of 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine?
2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine has a molecular weight of 575.02 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine is sourced from PubChem (CID 57041650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).