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

C23H26ClN3O2 — CID 133169076

IUPACN-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1OC
InChIInChI=1S/C23H26ClN3O2/c1-15-6-8-20(24)12-21(15)27-16(2)10-19(17(27)3)14-26-25-13-18-7-9-22(28-4)23(11-18)29-5/h6-12,14,25H,13H2,1-5H3/b26-14+
InChIKeySNEXVUQDOIWBGF-VULFUBBASA-N
MW411.93 g/mol
LogP5.20
Rot. Bonds7

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

N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169076) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID133169076
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1OC
InChIInChI=1S/C23H26ClN3O2/c1-15-6-8-20(24)12-21(15)27-16(2)10-19(17(27)3)14-26-25-13-18-7-9-22(28-4)23(11-18)29-5/h6-12,14,25H,13H2,1-5H3/b26-14+
InChIKeySNEXVUQDOIWBGF-VULFUBBASA-N
XLogP5.20
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.20
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-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169061
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
CID 133169077
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126017981
N-[(E)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126003693
N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169121
N-[(E)-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245870
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658394
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169076) is N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1OC.
What is the InChIKey of N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is SNEXVUQDOIWBGF-VULFUBBASA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-15-6-8-20(24)12-21(15)27-16(2)10-19(17(27)3)14-26-25-13-18-7-9-22(28-4)23(11-18)29-5/h6-12,14,25H,13H2,1-5H3/b26-14+.
What are the key properties of N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 411.93 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).