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

C19H24BN3O3 — CID 67081143

IUPAC1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)NCc3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C19H24BN3O3/c1-18(2)19(3,4)26-20(25-18)15-7-9-16(10-8-15)23-17(24)22-13-14-6-5-11-21-12-14/h5-12H,13H2,1-4H3,(H2,22,23,24)
InChIKeySZCVHKGAAOZQJC-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.70
Rot. Bonds4

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

1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 67081143) has the molecular formula C19H24BN3O3 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID67081143
Molecular FormulaC19H24BN3O3
Molecular Weight353.23 g/mol
Exact Mass353.19
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)NCc3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C19H24BN3O3/c1-18(2)19(3,4)26-20(25-18)15-7-9-16(10-8-15)23-17(24)22-13-14-6-5-11-21-12-14/h5-12H,13H2,1-4H3,(H2,22,23,24)
InChIKeySZCVHKGAAOZQJC-UHFFFAOYSA-N
XLogP2.70
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 67081143) is 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(NC(=O)NCc3cccnc3)cc2)OC1(C)C.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is SZCVHKGAAOZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BN3O3/c1-18(2)19(3,4)26-20(25-18)15-7-9-16(10-8-15)23-17(24)22-13-14-6-5-11-21-12-14/h5-12H,13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 353.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 67081143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).