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

C20H18Cl3N3 — CID 19060162

IUPACN-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)20-9-4-3-6-19(20)23)11-24-25-12-16-17(21)7-5-8-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeyJJSJMMDNJURPDX-BHGWPJFGSA-N
MW406.74 g/mol
LogP6.18
Rot. Bonds5

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

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060162) has the molecular formula C20H18Cl3N3 and a molecular weight of 406.74 g/mol. Its IUPAC name is N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060162
Molecular FormulaC20H18Cl3N3
Molecular Weight406.74 g/mol
Exact Mass405.06
IUPAC NameN-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)20-9-4-3-6-19(20)23)11-24-25-12-16-17(21)7-5-8-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeyJJSJMMDNJURPDX-BHGWPJFGSA-N
XLogP6.18
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 56.18
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
CID 19060172
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
CID 19060129
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
1-(2,6-dichlorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]methanamine
CID 19060201
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94836720
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060162) is N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is JJSJMMDNJURPDX-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)20-9-4-3-6-19(20)23)11-24-25-12-16-17(21)7-5-8-18(16)22/h3-11,25H,12H2,1-2H3/b24-11+.
What are the key properties of N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 406.74 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).