(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol

C22H27N3O — CID 145464762

IUPAC(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol
SMILESO[C@H]1Nc2ccccc2N1C1CCN([C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C22H27N3O/c26-22-23-19-9-3-4-10-21(19)25(22)17-12-14-24(15-13-17)20-11-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-10,17,20,22-23,26H,5,7,11-15H2/t20-,22+/m1/s1
InChIKeyJOHHBAYREZZVFM-IRLDBZIGSA-N
MW349.48 g/mol
LogP3.74
Rot. Bonds2

About (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol

(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol (PubChem CID 145464762) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol.

Molecular Properties

Compound Name(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol
PubChem CID145464762
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol
SMILESO[C@H]1Nc2ccccc2N1C1CCN([C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C22H27N3O/c26-22-23-19-9-3-4-10-21(19)25(22)17-12-14-24(15-13-17)20-11-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-10,17,20,22-23,26H,5,7,11-15H2/t20-,22+/m1/s1
InChIKeyJOHHBAYREZZVFM-IRLDBZIGSA-N
XLogP3.74
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]methanol
CID 110899348
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazolidin-2-one
CID 124578698
1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]ethanol
CID 111113908
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986460
1-[1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 71865883
1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 96522461
1-(2-ethylphenyl)-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane
CID 70273162
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol?
The IUPAC name of (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol (CID 145464762) is (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol.
What is the SMILES notation for (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol?
The canonical SMILES for (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol is O[C@H]1Nc2ccccc2N1C1CCN([C@@H]2CCCc3ccccc32)CC1.
What is the InChIKey of (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol?
The InChIKey is JOHHBAYREZZVFM-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22-23-19-9-3-4-10-21(19)25(22)17-12-14-24(15-13-17)20-11-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-10,17,20,22-23,26H,5,7,11-15H2/t20-,22+/m1/s1.
What are the key properties of (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol?
(2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol has a molecular weight of 349.48 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-yl]-1,2-dihydrobenzimidazol-2-ol is sourced from PubChem (CID 145464762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).