2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C23H35BN4O3 — CID 123928235

IUPAC2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1C1N=C(c2ccc(B3OC(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C23H35BN4O3/c1-14(2)20(25)22(29)28-12-6-7-19(28)21-26-13-18(27-21)16-8-10-17(11-9-16)24-30-15(3)23(4,5)31-24/h8-11,14-15,19-21,26H,6-7,12-13,25H2,1-5H3
InChIKeyXAQWLAWELUVEEK-UHFFFAOYSA-N
MW426.37 g/mol
LogP1.29
Rot. Bonds5

About 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 123928235) has the molecular formula C23H35BN4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID123928235
Molecular FormulaC23H35BN4O3
Molecular Weight426.37 g/mol
Exact Mass426.28
IUPAC Name2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1C1N=C(c2ccc(B3OC(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C23H35BN4O3/c1-14(2)20(25)22(29)28-12-6-7-19(28)21-26-13-18(27-21)16-8-10-17(11-9-16)24-30-15(3)23(4,5)31-24/h8-11,14-15,19-21,26H,6-7,12-13,25H2,1-5H3
InChIKeyXAQWLAWELUVEEK-UHFFFAOYSA-N
XLogP1.29
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58310338
methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90887665
methyl N-[3-methyl-1-oxo-1-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123423143
methyl N-[1-[2-[[[2-imino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylidene]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123442165
3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
CID 123465582
2-amino-3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 123783238
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 160245554

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 123928235) is 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)C(N)C(=O)N1CCCC1C1N=C(c2ccc(B3OC(C)C(C)(C)O3)cc2)CN1.
What is the InChIKey of 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is XAQWLAWELUVEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN4O3/c1-14(2)20(25)22(29)28-12-6-7-19(28)21-26-13-18(27-21)16-8-10-17(11-9-16)24-30-15(3)23(4,5)31-24/h8-11,14-15,19-21,26H,6-7,12-13,25H2,1-5H3.
What are the key properties of 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 426.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 123928235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).