2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide

C27H36N4O2 — CID 44561115

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-30(5-2)27(32)21-12-15-25-24(18-21)29-26(31(25)19-22-9-7-8-16-28-22)17-20-10-13-23(14-11-20)33-6-3/h10-15,18,22,28H,4-9,16-17,19H2,1-3H3/t22-/m1/s1
InChIKeyJOXLFIXMIHXCKT-JOCHJYFZSA-N
MW448.61 g/mol
LogP4.65
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 44561115) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID44561115
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-30(5-2)27(32)21-12-15-25-24(18-21)29-26(31(25)19-22-9-7-8-16-28-22)17-20-10-13-23(14-11-20)33-6-3/h10-15,18,22,28H,4-9,16-17,19H2,1-3H3/t22-/m1/s1
InChIKeyJOXLFIXMIHXCKT-JOCHJYFZSA-N
XLogP4.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide (CID 44561115) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is JOXLFIXMIHXCKT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-30(5-2)27(32)21-12-15-25-24(18-21)29-26(31(25)19-22-9-7-8-16-28-22)17-20-10-13-23(14-11-20)33-6-3/h10-15,18,22,28H,4-9,16-17,19H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2R)-piperidin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 44561115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).