5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

C25H33N3O — CID 169137783

IUPAC5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C)cc([C@@]2(C)CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)[C@@H](C)C2)c1
InChIInChI=1S/C25H33N3O/c1-17-11-18(2)13-21(12-17)25(4)9-10-28(19(3)15-25)16-20-7-8-22-23(14-20)27(6)24(29)26(22)5/h7-8,11-14,19H,9-10,15-16H2,1-6H3/t19-,25-/m0/s1
InChIKeyJATPRVAJRZHYKY-DFBJGRDBSA-N
MW391.56 g/mol
LogP4.44
Rot. Bonds3

About 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 169137783) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID169137783
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C)cc([C@@]2(C)CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)[C@@H](C)C2)c1
InChIInChI=1S/C25H33N3O/c1-17-11-18(2)13-21(12-17)25(4)9-10-28(19(3)15-25)16-20-7-8-22-23(14-20)27(6)24(29)26(22)5/h7-8,11-14,19H,9-10,15-16H2,1-6H3/t19-,25-/m0/s1
InChIKeyJATPRVAJRZHYKY-DFBJGRDBSA-N
XLogP4.44
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (CID 169137783) is 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is Cc1cc(C)cc([C@@]2(C)CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)[C@@H](C)C2)c1.
What is the InChIKey of 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JATPRVAJRZHYKY-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H33N3O/c1-17-11-18(2)13-21(12-17)25(4)9-10-28(19(3)15-25)16-20-7-8-22-23(14-20)27(6)24(29)26(22)5/h7-8,11-14,19H,9-10,15-16H2,1-6H3/t19-,25-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 391.56 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 169137783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).