(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine

C18H22IN3 — CID 6903380

IUPAC(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine
SMILESCc1cc(/C=N/N2CCCCC2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C18H22IN3/c1-14-12-16(13-20-21-10-4-3-5-11-21)15(2)22(14)18-8-6-17(19)7-9-18/h6-9,12-13H,3-5,10-11H2,1-2H3/b20-13+
InChIKeySYMGJBRDJZMXCG-DEDYPNTBSA-N
MW407.30 g/mol
LogP4.52
Rot. Bonds3

About (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine

(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine (PubChem CID 6903380) has the molecular formula C18H22IN3 and a molecular weight of 407.30 g/mol. Its IUPAC name is (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine
PubChem CID6903380
Molecular FormulaC18H22IN3
Molecular Weight407.30 g/mol
Exact Mass407.09
IUPAC Name(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine
SMILESCc1cc(/C=N/N2CCCCC2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C18H22IN3/c1-14-12-16(13-20-21-10-4-3-5-11-21)15(2)22(14)18-8-6-17(19)7-9-18/h6-9,12-13H,3-5,10-11H2,1-2H3/b20-13+
InChIKeySYMGJBRDJZMXCG-DEDYPNTBSA-N
XLogP4.52
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine?
The IUPAC name of (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine (CID 6903380) is (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine.
What is the SMILES notation for (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine?
The canonical SMILES for (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine is Cc1cc(/C=N/N2CCCCC2)c(C)n1-c1ccc(I)cc1.
What is the InChIKey of (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine?
The InChIKey is SYMGJBRDJZMXCG-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H22IN3/c1-14-12-16(13-20-21-10-4-3-5-11-21)15(2)22(14)18-8-6-17(19)7-9-18/h6-9,12-13H,3-5,10-11H2,1-2H3/b20-13+.
What are the key properties of (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine?
(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine has a molecular weight of 407.30 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine is sourced from PubChem (CID 6903380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).