ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate

C27H30N4O3 — CID 176854609

IUPACethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NCc1ncc(C)c(OC)c1C)n2CCc1ccccc1
InChIInChI=1S/C27H30N4O3/c1-5-34-26(32)21-11-12-24-22(15-21)30-27(31(24)14-13-20-9-7-6-8-10-20)29-17-23-19(3)25(33-4)18(2)16-28-23/h6-12,15-16H,5,13-14,17H2,1-4H3,(H,29,30)
InChIKeyDSJJZHQDIYHZBJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.09
Rot. Bonds9

About ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate

ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate (PubChem CID 176854609) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate
PubChem CID176854609
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NCc1ncc(C)c(OC)c1C)n2CCc1ccccc1
InChIInChI=1S/C27H30N4O3/c1-5-34-26(32)21-11-12-24-22(15-21)30-27(31(24)14-13-20-9-7-6-8-10-20)29-17-23-19(3)25(33-4)18(2)16-28-23/h6-12,15-16H,5,13-14,17H2,1-4H3,(H,29,30)
InChIKeyDSJJZHQDIYHZBJ-UHFFFAOYSA-N
XLogP5.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
CID 142306477
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate
CID 159729834
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
3-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28584402
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
benzyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]acetate;propane
CID 143729119
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
CID 11154538
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
N-[(9-ethylcarbazol-3-yl)methyl]-1-(2-phenylethyl)benzimidazol-2-amine
CID 166172551
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate (CID 176854609) is ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(NCc1ncc(C)c(OC)c1C)n2CCc1ccccc1.
What is the InChIKey of ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The InChIKey is DSJJZHQDIYHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-34-26(32)21-11-12-24-22(15-21)30-27(31(24)14-13-20-9-7-6-8-10-20)29-17-23-19(3)25(33-4)18(2)16-28-23/h6-12,15-16H,5,13-14,17H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate?
ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-(2-phenylethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 176854609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).