1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine

C20H18Cl2IN3 — CID 19060172

IUPAC1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1I
InChIInChI=1S/C20H18Cl2IN3/c1-13-10-15(14(2)26(13)20-9-4-3-8-19(20)23)11-24-25-12-16-17(21)6-5-7-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeyUJXNFUKMXZHRDW-BHGWPJFGSA-N
MW498.20 g/mol
LogP6.13
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine (PubChem CID 19060172) has the molecular formula C20H18Cl2IN3 and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
PubChem CID19060172
Molecular FormulaC20H18Cl2IN3
Molecular Weight498.20 g/mol
Exact Mass496.99
IUPAC Name1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1I
InChIInChI=1S/C20H18Cl2IN3/c1-13-10-15(14(2)26(13)20-9-4-3-8-19(20)23)11-24-25-12-16-17(21)6-5-7-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeyUJXNFUKMXZHRDW-BHGWPJFGSA-N
XLogP6.13
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.20
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382113
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
CID 19060129
1-(2,6-dichlorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]methanamine
CID 19060201
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126381845
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine (CID 19060172) is 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine is Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1I.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine?
The InChIKey is UJXNFUKMXZHRDW-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18Cl2IN3/c1-13-10-15(14(2)26(13)20-9-4-3-8-19(20)23)11-24-25-12-16-17(21)6-5-7-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+.
What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine?
1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine has a molecular weight of 498.20 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine is sourced from PubChem (CID 19060172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).