3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one

C22H25N3O2 — CID 126442985

IUPAC3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C22H25N3O2/c1-2-21-23-19-10-6-7-11-20(19)25(21)15-13-22(26)24-14-12-18(16-24)27-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyCGOCNTGOENAYCL-SFHVURJKSA-N
MW363.46 g/mol
LogP3.67
Rot. Bonds6

About 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one

3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one (PubChem CID 126442985) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
PubChem CID126442985
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C22H25N3O2/c1-2-21-23-19-10-6-7-11-20(19)25(21)15-13-22(26)24-14-12-18(16-24)27-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyCGOCNTGOENAYCL-SFHVURJKSA-N
XLogP3.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 124757215
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
3-(2-ethylbenzimidazol-1-yl)-N-(4-methoxycyclohexyl)propanamide
CID 90647636
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135103700
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
CID 58078617
1-[4-(3-phenoxypyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 118782186

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one (CID 126442985) is 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one is CCc1nc2ccccc2n1CCC(=O)N1CC[C@H](Oc2ccccc2)C1.
What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one?
The InChIKey is CGOCNTGOENAYCL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-21-23-19-10-6-7-11-20(19)25(21)15-13-22(26)24-14-12-18(16-24)27-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1.
What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one?
3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126442985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).