1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea

C19H21N5O2 — CID 92702106

IUPAC1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
SMILESCC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H21N5O2/c1-2-15(21-19(26)20-12-14-8-4-3-5-9-14)13-24-18(25)16-10-6-7-11-17(16)22-23-24/h3-11,15H,2,12-13H2,1H3,(H2,20,21,26)/t15-/m1/s1
InChIKeyVKUIDSQBOVFASZ-OAHLLOKOSA-N
MW351.41 g/mol
LogP2.07
Rot. Bonds6

About 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea

1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea (PubChem CID 92702106) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
PubChem CID92702106
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
SMILESCC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H21N5O2/c1-2-15(21-19(26)20-12-14-8-4-3-5-9-14)13-24-18(25)16-10-6-7-11-17(16)22-23-24/h3-11,15H,2,12-13H2,1H3,(H2,20,21,26)/t15-/m1/s1
InChIKeyVKUIDSQBOVFASZ-OAHLLOKOSA-N
XLogP2.07
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea with MolForge

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Related Compounds

N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702102
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
1-benzyl-3-butan-2-ylurea
CID 10512480
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24516361
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea (CID 92702106) is 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea is CC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
The InChIKey is VKUIDSQBOVFASZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-2-15(21-19(26)20-12-14-8-4-3-5-9-14)13-24-18(25)16-10-6-7-11-17(16)22-23-24/h3-11,15H,2,12-13H2,1H3,(H2,20,21,26)/t15-/m1/s1.
What are the key properties of 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea?
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea has a molecular weight of 351.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea is sourced from PubChem (CID 92702106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).