(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one

C21H25N3O — CID 102573986

IUPAC(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](C)c1cccn1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-16(2)24-13-11-22-21(24)20(25)14-17(3)19-10-7-12-23(19)15-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3/t17-/m1/s1
InChIKeyHYNYPEBCHYDAJB-QGZVFWFLSA-N
MW335.45 g/mol
LogP4.69
Rot. Bonds7

About (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one

(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one (PubChem CID 102573986) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
PubChem CID102573986
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](C)c1cccn1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-16(2)24-13-11-22-21(24)20(25)14-17(3)19-10-7-12-23(19)15-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3/t17-/m1/s1
InChIKeyHYNYPEBCHYDAJB-QGZVFWFLSA-N
XLogP4.69
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one with MolForge

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Related Compounds

(3R)-3-[5-[(2R)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)butan-2-yl]-1H-pyrrol-2-yl]-1-(1-propan-2-ylimidazol-2-yl)butan-1-one
CID 102515712
(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
CID 102573995
(3S)-3-(4-fluorophenyl)-3-(3-methyl-1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
CID 132991310
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
(3R)-3-methyl-4-phenyl-1-(1-phenylimidazol-2-yl)butan-1-one
CID 162408817
2-methyl-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
CID 83388605
2-amino-N-(1-benzylimidazol-2-yl)-3-methylpentanamide
CID 119738614
methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate
CID 134958537
1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
1-benzyl-2-methylimidazole
CID 158634472
methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
CID 95933774
(1-benzylimidazol-2-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 58962556

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The IUPAC name of (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one (CID 102573986) is (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The canonical SMILES for (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one is CC(C)n1ccnc1C(=O)C[C@@H](C)c1cccn1Cc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
The InChIKey is HYNYPEBCHYDAJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O/c1-16(2)24-13-11-22-21(24)20(25)14-17(3)19-10-7-12-23(19)15-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one?
(3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylpyrrol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 102573986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).