[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone

C22H25N3O — CID 25388696

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)16-12-10-15(11-13-16)21(26)25-14-6-9-19(25)20-23-17-7-4-5-8-18(17)24-20/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyYUXISAQWDRFNMG-IBGZPJMESA-N
MW347.46 g/mol
LogP4.84
Rot. Bonds2

About [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 25388696) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID25388696
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)16-12-10-15(11-13-16)21(26)25-14-6-9-19(25)20-23-17-7-4-5-8-18(17)24-20/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyYUXISAQWDRFNMG-IBGZPJMESA-N
XLogP4.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
CID 51559795
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-pyridinyl]methanone
CID 97220495

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone (CID 25388696) is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is YUXISAQWDRFNMG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,3)16-12-10-15(11-13-16)21(26)25-14-6-9-19(25)20-23-17-7-4-5-8-18(17)24-20/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone?
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 347.46 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 25388696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).