(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

C22H28N4O — CID 72868287

IUPAC(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cccc2[nH]c(C3CCCN(C(=O)c4ccn(C(C)(C)C)c4)C3)nc12
InChIInChI=1S/C22H28N4O/c1-15-7-5-9-18-19(15)24-20(23-18)16-8-6-11-25(13-16)21(27)17-10-12-26(14-17)22(2,3)4/h5,7,9-10,12,14,16H,6,8,11,13H2,1-4H3,(H,23,24)
InChIKeyHVDVIKXAFNAXJQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.45
Rot. Bonds2

About (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (PubChem CID 72868287) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
PubChem CID72868287
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cccc2[nH]c(C3CCCN(C(=O)c4ccn(C(C)(C)C)c4)C3)nc12
InChIInChI=1S/C22H28N4O/c1-15-7-5-9-18-19(15)24-20(23-18)16-8-6-11-25(13-16)21(27)17-10-12-26(14-17)22(2,3)4/h5,7,9-10,12,14,16H,6,8,11,13H2,1-4H3,(H,23,24)
InChIKeyHVDVIKXAFNAXJQ-UHFFFAOYSA-N
XLogP4.45
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 97149967
1-benzofuran-5-yl-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 97131515
1H-indol-2-yl-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70713768
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 90651979
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CID 95226071
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CID 70773564
[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 96582134
2-(methylamino)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 56875048
[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70768974
[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylimidazo[1,2-a]pyrimidin-3-yl)methanone
CID 96576304
[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (CID 72868287) is (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is Cc1cccc2[nH]c(C3CCCN(C(=O)c4ccn(C(C)(C)C)c4)C3)nc12.
What is the InChIKey of (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is HVDVIKXAFNAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-7-5-9-18-19(15)24-20(23-18)16-8-6-11-25(13-16)21(27)17-10-12-26(14-17)22(2,3)4/h5,7,9-10,12,14,16H,6,8,11,13H2,1-4H3,(H,23,24).
What are the key properties of (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
(1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72868287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).