benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate

C27H32N2O2 — CID 76793064

IUPACbenzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate
SMILESCC(C)c1nc2c(n1C(C)c1ccccc1)C(CC(=O)OCc1ccccc1)CCC2
InChIInChI=1S/C27H32N2O2/c1-19(2)27-28-24-16-10-15-23(17-25(30)31-18-21-11-6-4-7-12-21)26(24)29(27)20(3)22-13-8-5-9-14-22/h4-9,11-14,19-20,23H,10,15-18H2,1-3H3
InChIKeyXAISCZOLWTYZPR-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.17
Rot. Bonds7

About benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate

benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate (PubChem CID 76793064) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate
PubChem CID76793064
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Namebenzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate
SMILESCC(C)c1nc2c(n1C(C)c1ccccc1)C(CC(=O)OCc1ccccc1)CCC2
InChIInChI=1S/C27H32N2O2/c1-19(2)27-28-24-16-10-15-23(17-25(30)31-18-21-11-6-4-7-12-21)26(24)29(27)20(3)22-13-8-5-9-14-22/h4-9,11-14,19-20,23H,10,15-18H2,1-3H3
InChIKeyXAISCZOLWTYZPR-UHFFFAOYSA-N
XLogP6.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate with MolForge

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Related Compounds

Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
CID 3089089
6-Ethoxycarbonyl-1,3-diethyl-2-[2-(methyl-phenyl-amino)-vinyl]-3H-benzoimidazol-1-ium
CID 5719373
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
CID 45488444
Ethyl 3-ethyl-2-methyl-1-phenylbenzimidazol-3-ium-5-carboxylate iodide
CID 12200045
ethyl 1,3-diethyl-2-[(E)-2-[methyl(phenyl)amino]ethenyl]benzimidazol-1-ium-5-carboxylate;iodide
CID 1070647
US10179123, Example 2-7
CID 124188183
Ethyl 2-[4-(dimethylamino)phenyl]-1-phenyl-1H-benzimidazole-5-carboxylate
CID 90645143
ethyl 1-benzyl-2-[4-(N-isopropylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate
CID 4915547
US10179123, Example 2-11
CID 124188198
US10179123, Example 2-12
CID 124188270

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate?
The IUPAC name of benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate (CID 76793064) is benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate?
The canonical SMILES for benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate is CC(C)c1nc2c(n1C(C)c1ccccc1)C(CC(=O)OCc1ccccc1)CCC2.
What is the InChIKey of benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate?
The InChIKey is XAISCZOLWTYZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-19(2)27-28-24-16-10-15-23(17-25(30)31-18-21-11-6-4-7-12-21)26(24)29(27)20(3)22-13-8-5-9-14-22/h4-9,11-14,19-20,23H,10,15-18H2,1-3H3.
What are the key properties of benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate?
benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate has a molecular weight of 416.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(1-phenylethyl)-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetate is sourced from PubChem (CID 76793064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).