3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate

C36H41N3O5 — CID 154332623

IUPAC3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate
SMILESCCCCN(CCCC)C(=O)c1cn(C(C)c2ccccc2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C36H41N3O5/c1-5-7-21-38(22-8-6-2)34(40)32-24-39(26(3)28-17-13-10-14-18-28)33(37-32)30-20-19-29(35(41)43-4)23-31(30)36(42)44-25-27-15-11-9-12-16-27/h9-20,23-24,26H,5-8,21-22,25H2,1-4H3
InChIKeyFBYJRMJVSZGJGV-UHFFFAOYSA-N
MW595.74 g/mol
LogP7.35
Rot. Bonds14

About 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate (PubChem CID 154332623) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate
PubChem CID154332623
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate
SMILESCCCCN(CCCC)C(=O)c1cn(C(C)c2ccccc2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C36H41N3O5/c1-5-7-21-38(22-8-6-2)34(40)32-24-39(26(3)28-17-13-10-14-18-28)33(37-32)30-20-19-29(35(41)43-4)23-31(30)36(42)44-25-27-15-11-9-12-16-27/h9-20,23-24,26H,5-8,21-22,25H2,1-4H3
InChIKeyFBYJRMJVSZGJGV-UHFFFAOYSA-N
XLogP7.35
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
CID 71062179
methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71060819
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate
CID 54289516
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71062187
(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate (CID 154332623) is 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate is CCCCN(CCCC)C(=O)c1cn(C(C)c2ccccc2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is FBYJRMJVSZGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-5-7-21-38(22-8-6-2)34(40)32-24-39(26(3)28-17-13-10-14-18-28)33(37-32)30-20-19-29(35(41)43-4)23-31(30)36(42)44-25-27-15-11-9-12-16-27/h9-20,23-24,26H,5-8,21-22,25H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 595.74 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 154332623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).