N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide

C18H33B2N3O5 — CID 25000745

IUPACN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide
SMILESCN(C)C(=O)N1CN(B2OC(C)(C)C(C)(C)O2)C=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33B2N3O5/c1-15(2)16(3,4)26-19(25-15)13-11-22(12-23(13)14(24)21(9)10)20-27-17(5,6)18(7,8)28-20/h11H,12H2,1-10H3
InChIKeyQXXKEGBOEOYFBD-UHFFFAOYSA-N
MW393.10 g/mol
LogP2.30
Rot. Bonds2

About N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide

N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide (PubChem CID 25000745) has the molecular formula C18H33B2N3O5 and a molecular weight of 393.10 g/mol. Its IUPAC name is N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide
PubChem CID25000745
Molecular FormulaC18H33B2N3O5
Molecular Weight393.10 g/mol
Exact Mass393.26
IUPAC NameN,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide
SMILESCN(C)C(=O)N1CN(B2OC(C)(C)C(C)(C)O2)C=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33B2N3O5/c1-15(2)16(3,4)26-19(25-15)13-11-22(12-23(13)14(24)21(9)10)20-27-17(5,6)18(7,8)28-20/h11H,12H2,1-10H3
InChIKeyQXXKEGBOEOYFBD-UHFFFAOYSA-N
XLogP2.30
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide (CID 25000745) is N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide is CN(C)C(=O)N1CN(B2OC(C)(C)C(C)(C)O2)C=C1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide?
The InChIKey is QXXKEGBOEOYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33B2N3O5/c1-15(2)16(3,4)26-19(25-15)13-11-22(12-23(13)14(24)21(9)10)20-27-17(5,6)18(7,8)28-20/h11H,12H2,1-10H3.
What are the key properties of N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide?
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide has a molecular weight of 393.10 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazole-1-carboxamide is sourced from PubChem (CID 25000745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).