trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

C25H30N4O2 — CID 118722108

IUPACtrans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC1CC(n2c(=O)[nH]c3ccccc32)CCN1CCNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-17-15-19(29-23-10-6-5-9-22(23)27-25(29)31)11-13-28(17)14-12-26-24(30)21-16-20(21)18-7-3-2-4-8-18/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31)/t17?,19?,20-,21+/m0/s1
InChIKeyZWHYHBMBLWIQFI-NLDTVIPQSA-N
MW418.54 g/mol
LogP3.27
Rot. Bonds6

About trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118722108) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118722108
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Nametrans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC1CC(n2c(=O)[nH]c3ccccc32)CCN1CCNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-17-15-19(29-23-10-6-5-9-22(23)27-25(29)31)11-13-28(17)14-12-26-24(30)21-16-20(21)18-7-3-2-4-8-18/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31)/t17?,19?,20-,21+/m0/s1
InChIKeyZWHYHBMBLWIQFI-NLDTVIPQSA-N
XLogP3.27
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (CID 118722108) is trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is CC1CC(n2c(=O)[nH]c3ccccc32)CCN1CCNC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZWHYHBMBLWIQFI-NLDTVIPQSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-15-19(29-23-10-6-5-9-22(23)27-25(29)31)11-13-28(17)14-12-26-24(30)21-16-20(21)18-7-3-2-4-8-18/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31)/t17?,19?,20-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118722108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).