(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one

C20H28N4O2 — CID 97197905

IUPAC(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(N2CCOCC2)C1
InChIInChI=1S/C20H28N4O2/c1-3-17(24-18-8-6-5-7-16(18)21-19(24)4-2)20(25)23-13-15(14-23)22-9-11-26-12-10-22/h5-8,15,17H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeySTPQXLCFHVMQGC-KRWDZBQOSA-N
MW356.47 g/mol
LogP2.09
Rot. Bonds5

About (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one

(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one (PubChem CID 97197905) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one
PubChem CID97197905
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(N2CCOCC2)C1
InChIInChI=1S/C20H28N4O2/c1-3-17(24-18-8-6-5-7-16(18)21-19(24)4-2)20(25)23-13-15(14-23)22-9-11-26-12-10-22/h5-8,15,17H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeySTPQXLCFHVMQGC-KRWDZBQOSA-N
XLogP2.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one
CID 97148028
(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-1-morpholin-4-ylpentan-1-one
CID 93301285
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
8-[(2R)-2-(2-propylbenzimidazol-1-yl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 126427996
2-(2-ethylbenzimidazol-1-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 46976087
(2R)-2-(2-ethylbenzimidazol-1-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 92628103
2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]propanoic acid
CID 82311029
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-morpholin-4-ylpentanamide
CID 93301536
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 42810175
1-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)ethanone
CID 115569311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one (CID 97197905) is (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one is CCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(N2CCOCC2)C1.
What is the InChIKey of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one?
The InChIKey is STPQXLCFHVMQGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-17(24-18-8-6-5-7-16(18)21-19(24)4-2)20(25)23-13-15(14-23)22-9-11-26-12-10-22/h5-8,15,17H,3-4,9-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one?
(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one is sourced from PubChem (CID 97197905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).