N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C22H24ClN3O — CID 17245870

IUPACN-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C22H24ClN3O/c1-15-9-10-20(12-21(15)23)26-16(2)11-19(17(26)3)14-25-24-13-18-7-5-6-8-22(18)27-4/h5-12,14,24H,13H2,1-4H3/b25-14+
InChIKeyPDKGDCPGSCCOHM-AFUMVMLFSA-N
MW381.91 g/mol
LogP5.19
Rot. Bonds6

About N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245870) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245870
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC NameN-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C22H24ClN3O/c1-15-9-10-20(12-21(15)23)26-16(2)11-19(17(26)3)14-25-24-13-18-7-5-6-8-22(18)27-4/h5-12,14,24H,13H2,1-4H3/b25-14+
InChIKeyPDKGDCPGSCCOHM-AFUMVMLFSA-N
XLogP5.19
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.19
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)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245847
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
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245729
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169076
N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
N-[(Z)-(3-chlorophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147718
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245870) is N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C.
What is the InChIKey of N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is PDKGDCPGSCCOHM-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-15-9-10-20(12-21(15)23)26-16(2)11-19(17(26)3)14-25-24-13-18-7-5-6-8-22(18)27-4/h5-12,14,24H,13H2,1-4H3/b25-14+.
What are the key properties of N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 381.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).