[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

C19H26N4O2 — CID 70746068

IUPAC[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)cc2)C[C@@H]1CO
InChIInChI=1S/C19H26N4O2/c1-3-21(2)10-16-11-23(12-17(16)13-24)19(25)15-4-6-18(7-5-15)22-9-8-20-14-22/h4-9,14,16-17,24H,3,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGDINFMYSGMBVCE-IAGOWNOFSA-N
MW342.44 g/mol
LogP1.50
Rot. Bonds6

About [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (PubChem CID 70746068) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
PubChem CID70746068
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)cc2)C[C@@H]1CO
InChIInChI=1S/C19H26N4O2/c1-3-21(2)10-16-11-23(12-17(16)13-24)19(25)15-4-6-18(7-5-15)22-9-8-20-14-22/h4-9,14,16-17,24H,3,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGDINFMYSGMBVCE-IAGOWNOFSA-N
XLogP1.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72696904
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967
(4-imidazol-1-ylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119490395
1-(4-imidazol-1-ylbenzoyl)pyrrolidine-3-carboxamide
CID 69161890
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-butyl-3-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]urea
CID 19778071
(4-imidazol-1-ylphenyl)-[4-[(1S)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 26402942
4-imidazol-1-yl-N-propylbenzamide
CID 31533072
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (CID 70746068) is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is CCN(C)C[C@@H]1CN(C(=O)c2ccc(-n3ccnc3)cc2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The InChIKey is GDINFMYSGMBVCE-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-21(2)10-16-11-23(12-17(16)13-24)19(25)15-4-6-18(7-5-15)22-9-8-20-14-22/h4-9,14,16-17,24H,3,10-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone has a molecular weight of 342.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is sourced from PubChem (CID 70746068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).