[(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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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).