N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine

C23H25ClN2O — CID 23857582

IUPACN-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(OC)c(Cl)c2)c1C
InChIInChI=1S/C23H25ClN2O/c1-6-18-9-7-8-15(2)23(18)26-16(3)12-19(17(26)4)14-25-20-10-11-22(27-5)21(24)13-20/h7-14H,6H2,1-5H3/b25-14+
InChIKeyDFFJCPIYSDODNS-AFUMVMLFSA-N
MW380.92 g/mol
LogP6.38
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine

N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine (PubChem CID 23857582) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine
PubChem CID23857582
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(OC)c(Cl)c2)c1C
InChIInChI=1S/C23H25ClN2O/c1-6-18-9-7-8-15(2)23(18)26-16(3)12-19(17(26)4)14-25-20-10-11-22(27-5)21(24)13-20/h7-14H,6H2,1-5H3/b25-14+
InChIKeyDFFJCPIYSDODNS-AFUMVMLFSA-N
XLogP6.38
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine (CID 23857582) is N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine is CCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(OC)c(Cl)c2)c1C.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine?
The InChIKey is DFFJCPIYSDODNS-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-6-18-9-7-8-15(2)23(18)26-16(3)12-19(17(26)4)14-25-20-10-11-22(27-5)21(24)13-20/h7-14H,6H2,1-5H3/b25-14+.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine?
N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine has a molecular weight of 380.92 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine is sourced from PubChem (CID 23857582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).