2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine

C16H15ClI2N4 — CID 87715347

IUPAC2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine
SMILESN/C(=N\CCc1cccc(Cl)c1I)N/N=C/c1cccc(I)c1
InChIInChI=1S/C16H15ClI2N4/c17-14-6-2-4-12(15(14)19)7-8-21-16(20)23-22-10-11-3-1-5-13(18)9-11/h1-6,9-10H,7-8H2,(H3,20,21,23)/b22-10+
InChIKeyZMJYHPYSJOYTIG-LSHDLFTRSA-N
MW552.59 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine

2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine (PubChem CID 87715347) has the molecular formula C16H15ClI2N4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine
PubChem CID87715347
Molecular FormulaC16H15ClI2N4
Molecular Weight552.59 g/mol
Exact Mass551.91
IUPAC Name2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine
SMILESN/C(=N\CCc1cccc(Cl)c1I)N/N=C/c1cccc(I)c1
InChIInChI=1S/C16H15ClI2N4/c17-14-6-2-4-12(15(14)19)7-8-21-16(20)23-22-10-11-3-1-5-13(18)9-11/h1-6,9-10H,7-8H2,(H3,20,21,23)/b22-10+
InChIKeyZMJYHPYSJOYTIG-LSHDLFTRSA-N
XLogP4.03
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.03
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
CID 5039258
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodophenyl)methylideneamino]acetamide
CID 99944759
N-(4-ethylphenyl)-N'-[(E)-(3-iodophenyl)methylideneamino]oxamide
CID 56695207
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954
N-[(3-iodophenyl)methylideneamino]pyridine-4-carboxamide
CID 1379950
3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide
CID 91540017
2-(4-fluoroanilino)-N-[(Z)-(3-iodophenyl)methylideneamino]acetamide
CID 126361431
N'-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-(2,6-diethylphenyl)oxamide
CID 6877586
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
4-amino-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 9034423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine (CID 87715347) is 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine is N/C(=N\CCc1cccc(Cl)c1I)N/N=C/c1cccc(I)c1.
What is the InChIKey of 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine?
The InChIKey is ZMJYHPYSJOYTIG-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H15ClI2N4/c17-14-6-2-4-12(15(14)19)7-8-21-16(20)23-22-10-11-3-1-5-13(18)9-11/h1-6,9-10H,7-8H2,(H3,20,21,23)/b22-10+.
What are the key properties of 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine?
2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine has a molecular weight of 552.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine is sourced from PubChem (CID 87715347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).