1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C19H27N3O — CID 92721055

IUPAC1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21
InChIInChI=1S/C19H27N3O/c1-3-5-8-13-22-16-11-7-6-10-15(16)20-19(22)17-12-9-14-21(17)18(23)4-2/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyZXHYRGIVZJFTCP-KRWDZBQOSA-N
MW313.44 g/mol
LogP4.30
Rot. Bonds6

About 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92721055) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID92721055
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21
InChIInChI=1S/C19H27N3O/c1-3-5-8-13-22-16-11-7-6-10-15(16)20-19(22)17-12-9-14-21(17)18(23)4-2/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyZXHYRGIVZJFTCP-KRWDZBQOSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735820
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571306
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174
1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 39115786
1-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 43837383
1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
N,N-bis(2-methylpropyl)-2-[2-(1-propanoylpyrrolidin-2-yl)benzimidazol-1-yl]acetamide
CID 17027862
1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745322

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 92721055) is 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is CCCCCn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21.
What is the InChIKey of 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZXHYRGIVZJFTCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O/c1-3-5-8-13-22-16-11-7-6-10-15(16)20-19(22)17-12-9-14-21(17)18(23)4-2/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92721055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).