methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate

C23H30N4O3 — CID 138457633

IUPACmethyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
SMILESCCN(CC)c1ccc(-c2nc3cc(C(=O)OC)ccc3n2CCOC(C)C)cn1
InChIInChI=1S/C23H30N4O3/c1-6-26(7-2)21-11-9-18(15-24-21)22-25-19-14-17(23(28)29-5)8-10-20(19)27(22)12-13-30-16(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3
InChIKeyWRXLNPFNYFVIDN-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.16
Rot. Bonds9

About methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate

methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate (PubChem CID 138457633) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
PubChem CID138457633
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Namemethyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate
SMILESCCN(CC)c1ccc(-c2nc3cc(C(=O)OC)ccc3n2CCOC(C)C)cn1
InChIInChI=1S/C23H30N4O3/c1-6-26(7-2)21-11-9-18(15-24-21)22-25-19-14-17(23(28)29-5)8-10-20(19)27(22)12-13-30-16(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3
InChIKeyWRXLNPFNYFVIDN-UHFFFAOYSA-N
XLogP4.16
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate (CID 138457633) is methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate is CCN(CC)c1ccc(-c2nc3cc(C(=O)OC)ccc3n2CCOC(C)C)cn1.
What is the InChIKey of methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate?
The InChIKey is WRXLNPFNYFVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-6-26(7-2)21-11-9-18(15-24-21)22-25-19-14-17(23(28)29-5)8-10-20(19)27(22)12-13-30-16(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3.
What are the key properties of methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate?
methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(diethylamino)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 138457633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).