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

C22H31BN4O4 — CID 144785152

IUPAC1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C22H31BN4O4/c1-14-8-7-9-18(27(25)20(28)26-24)17(14)13-29-19-11-10-16(12-15(19)2)23-30-21(3,4)22(5,6)31-23/h7-12H,13,24-25H2,1-6H3,(H,26,28)
InChIKeyOVBRQFZBRNWAER-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.45
Rot. Bonds5

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

1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea (PubChem CID 144785152) has the molecular formula C22H31BN4O4 and a molecular weight of 426.33 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
PubChem CID144785152
Molecular FormulaC22H31BN4O4
Molecular Weight426.33 g/mol
Exact Mass426.24
IUPAC Name1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C22H31BN4O4/c1-14-8-7-9-18(27(25)20(28)26-24)17(14)13-29-19-11-10-16(12-15(19)2)23-30-21(3,4)22(5,6)31-23/h7-12H,13,24-25H2,1-6H3,(H,26,28)
InChIKeyOVBRQFZBRNWAER-UHFFFAOYSA-N
XLogP2.45
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea (CID 144785152) is 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(C)cccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea?
The InChIKey is OVBRQFZBRNWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN4O4/c1-14-8-7-9-18(27(25)20(28)26-24)17(14)13-29-19-11-10-16(12-15(19)2)23-30-21(3,4)22(5,6)31-23/h7-12H,13,24-25H2,1-6H3,(H,26,28).
What are the key properties of 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea?
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea has a molecular weight of 426.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea is sourced from PubChem (CID 144785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).