N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine

C23H27N5O — CID 66679372

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H27N5O/c1-15(2)11-22-26-23-18(7-6-8-20(23)27(22)4)25-17-9-10-19(21(12-17)29-5)28-13-16(3)24-14-28/h6-10,12-15,25H,11H2,1-5H3
InChIKeyLRQJTZQAUITTSY-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.02
Rot. Bonds6

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine (PubChem CID 66679372) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine
PubChem CID66679372
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H27N5O/c1-15(2)11-22-26-23-18(7-6-8-20(23)27(22)4)25-17-9-10-19(21(12-17)29-5)28-13-16(3)24-14-28/h6-10,12-15,25H,11H2,1-5H3
InChIKeyLRQJTZQAUITTSY-UHFFFAOYSA-N
XLogP5.02
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine (CID 66679372) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine?
The InChIKey is LRQJTZQAUITTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15(2)11-22-26-23-18(7-6-8-20(23)27(22)4)25-17-9-10-19(21(12-17)29-5)28-13-16(3)24-14-28/h6-10,12-15,25H,11H2,1-5H3.
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine has a molecular weight of 389.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-2-(2-methylpropyl)benzimidazol-4-amine is sourced from PubChem (CID 66679372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).