N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C20H18Cl3N3 — CID 19060164

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)17-8-6-16(21)7-9-17)11-24-25-12-18-19(22)4-3-5-20(18)23/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeySCZKDGWZEVHGAG-BHGWPJFGSA-N
MW406.74 g/mol
LogP6.18
Rot. Bonds5

About N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060164) has the molecular formula C20H18Cl3N3 and a molecular weight of 406.74 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060164
Molecular FormulaC20H18Cl3N3
Molecular Weight406.74 g/mol
Exact Mass405.06
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)17-8-6-16(21)7-9-17)11-24-25-12-18-19(22)4-3-5-20(18)23/h3-11,25H,12H2,1-2H3/b24-11+
InChIKeySCZKDGWZEVHGAG-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

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
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)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
CID 19060172
N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245870
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868146
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245887
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169061
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060164) is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is SCZKDGWZEVHGAG-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18Cl3N3/c1-13-10-15(14(2)26(13)17-8-6-16(21)7-9-17)11-24-25-12-18-19(22)4-3-5-20(18)23/h3-11,25H,12H2,1-2H3/b24-11+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[1-(4-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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).