1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one

C29H31N3O2 — CID 70843346

IUPAC1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCOCc1cc(C2=NC(c3cccc(CN(C)CC(C)=O)c3)=NC2)ccc1-c1ccccc1C
InChIInChI=1S/C29H31N3O2/c1-20-8-5-6-11-26(20)27-13-12-23(15-25(27)19-34-4)28-16-30-29(31-28)24-10-7-9-22(14-24)18-32(3)17-21(2)33/h5-15H,16-19H2,1-4H3
InChIKeyKCQDTUNLTBSEJB-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.08
Rot. Bonds9

About 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one

1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one (PubChem CID 70843346) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one
PubChem CID70843346
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one
SMILESCOCc1cc(C2=NC(c3cccc(CN(C)CC(C)=O)c3)=NC2)ccc1-c1ccccc1C
InChIInChI=1S/C29H31N3O2/c1-20-8-5-6-11-26(20)27-13-12-23(15-25(27)19-34-4)28-16-30-29(31-28)24-10-7-9-22(14-24)18-32(3)17-21(2)33/h5-15H,16-19H2,1-4H3
InChIKeyKCQDTUNLTBSEJB-UHFFFAOYSA-N
XLogP5.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one?
The IUPAC name of 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one (CID 70843346) is 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one.
What is the SMILES notation for 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one?
The canonical SMILES for 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one is COCc1cc(C2=NC(c3cccc(CN(C)CC(C)=O)c3)=NC2)ccc1-c1ccccc1C.
What is the InChIKey of 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one?
The InChIKey is KCQDTUNLTBSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-8-5-6-11-26(20)27-13-12-23(15-25(27)19-34-4)28-16-30-29(31-28)24-10-7-9-22(14-24)18-32(3)17-21(2)33/h5-15H,16-19H2,1-4H3.
What are the key properties of 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one?
1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one is sourced from PubChem (CID 70843346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).