1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea

C15H23BN2O3 — CID 164643922

IUPAC1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
SMILESCNC(=O)NCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)12-9-7-6-8-11(12)10-18-13(19)17-5/h6-9H,10H2,1-5H3,(H2,17,18,19)
InChIKeyNWUVYMQELHMENE-UHFFFAOYSA-N
MW290.17 g/mol
LogP1.41
Rot. Bonds3

About 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea

1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea (PubChem CID 164643922) has the molecular formula C15H23BN2O3 and a molecular weight of 290.17 g/mol. Its IUPAC name is 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
PubChem CID164643922
Molecular FormulaC15H23BN2O3
Molecular Weight290.17 g/mol
Exact Mass290.18
IUPAC Name1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
SMILESCNC(=O)NCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)12-9-7-6-8-11(12)10-18-13(19)17-5/h6-9H,10H2,1-5H3,(H2,17,18,19)
InChIKeyNWUVYMQELHMENE-UHFFFAOYSA-N
XLogP1.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876271
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
CID 177141204
N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 175662974
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea (CID 164643922) is 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea is CNC(=O)NCc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea?
The InChIKey is NWUVYMQELHMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)12-9-7-6-8-11(12)10-18-13(19)17-5/h6-9H,10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea?
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea has a molecular weight of 290.17 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea is sourced from PubChem (CID 164643922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).