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

C17H25BN2O3 — CID 154814934

IUPAC1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2cccc(NC(=O)NC3CCC3)c2)OC1(C)C
InChIInChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)12-7-5-10-14(11-12)20-15(21)19-13-8-6-9-13/h5,7,10-11,13H,6,8-9H2,1-4H3,(H2,19,20,21)
InChIKeyOJOTVADSELCHNS-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.66
Rot. Bonds3

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

1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 154814934) has the molecular formula C17H25BN2O3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID154814934
Molecular FormulaC17H25BN2O3
Molecular Weight316.21 g/mol
Exact Mass316.20
IUPAC Name1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2cccc(NC(=O)NC3CCC3)c2)OC1(C)C
InChIInChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)12-7-5-10-14(11-12)20-15(21)19-13-8-6-9-13/h5,7,10-11,13H,6,8-9H2,1-4H3,(H2,19,20,21)
InChIKeyOJOTVADSELCHNS-UHFFFAOYSA-N
XLogP2.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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

N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 154814934) is 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2cccc(NC(=O)NC3CCC3)c2)OC1(C)C.
What is the InChIKey of 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is OJOTVADSELCHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)12-7-5-10-14(11-12)20-15(21)19-13-8-6-9-13/h5,7,10-11,13H,6,8-9H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 316.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 154814934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).