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

C22H23Cl2N3O2 — CID 133169061

IUPACN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)cc1OC
InChIInChI=1S/C22H23Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)6-7-19(20)24)13-26-25-12-16-5-8-21(28-3)22(10-16)29-4/h5-11,13,25H,12H2,1-4H3/b26-13+
InChIKeyJTZKXVXMUSHCDB-LGJNPRDNSA-N
MW432.35 g/mol
LogP5.54
Rot. Bonds7

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

N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169061) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID133169061
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC NameN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)cc1OC
InChIInChI=1S/C22H23Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)6-7-19(20)24)13-26-25-12-16-5-8-21(28-3)22(10-16)29-4/h5-11,13,25H,12H2,1-4H3/b26-13+
InChIKeyJTZKXVXMUSHCDB-LGJNPRDNSA-N
XLogP5.54
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169076
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
CID 133169077
N-[(E)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126003693
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169121
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443236
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2,2-trifluoroacetamide
CID 2312267
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658221
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091664

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169061) is N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)cc1OC.
What is the InChIKey of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is JTZKXVXMUSHCDB-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)6-7-19(20)24)13-26-25-12-16-5-8-21(28-3)22(10-16)29-4/h5-11,13,25H,12H2,1-4H3/b26-13+.
What are the key properties of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 432.35 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).