N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C22H25N3O — CID 17245847

IUPACN-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C22H25N3O/c1-16-8-7-10-21(12-16)25-17(2)13-20(18(25)3)15-24-23-14-19-9-5-6-11-22(19)26-4/h5-13,15,23H,14H2,1-4H3/b24-15+
InChIKeyFPWNKIQGYMOINF-BUVRLJJBSA-N
MW347.46 g/mol
LogP4.53
Rot. Bonds6

About N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245847) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245847
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C22H25N3O/c1-16-8-7-10-21(12-16)25-17(2)13-20(18(25)3)15-24-23-14-19-9-5-6-11-22(19)26-4/h5-13,15,23H,14H2,1-4H3/b24-15+
InChIKeyFPWNKIQGYMOINF-BUVRLJJBSA-N
XLogP4.53
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245870
N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245887
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5415234
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147731
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147432
N-[(Z)-(3-chlorophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147718
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245582
N-[(E)-(3-bromophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245736

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245847) is N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(C)n(-c2cccc(C)c2)c1C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is FPWNKIQGYMOINF-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-8-7-10-21(12-16)25-17(2)13-20(18(25)3)15-24-23-14-19-9-5-6-11-22(19)26-4/h5-13,15,23H,14H2,1-4H3/b24-15+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 347.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).