1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea

C17H18N4O2 — CID 46217126

IUPAC1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(Cc1ccccc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C17H18N4O2/c1-13(16(22)15-10-6-3-7-11-15)21(17(23)19-20-18)12-14-8-4-2-5-9-14/h2-11,13,16,22H,12H2,1H3/t13-,16-/m1/s1
InChIKeyGIFYTGGRZRBPNY-CZUORRHYSA-N
MW310.36 g/mol
LogP4.04
Rot. Bonds5

About 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea

1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea (PubChem CID 46217126) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea
PubChem CID46217126
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(Cc1ccccc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C17H18N4O2/c1-13(16(22)15-10-6-3-7-11-15)21(17(23)19-20-18)12-14-8-4-2-5-9-14/h2-11,13,16,22H,12H2,1H3/t13-,16-/m1/s1
InChIKeyGIFYTGGRZRBPNY-CZUORRHYSA-N
XLogP4.04
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
benzyl(butan-2-yl)carbamic acid
CID 18954164
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-phenylacetamide
CID 54856748
(3S)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11179393
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
benzyl-[(1S,2S)-1-hydroxy-1-(2-methyltetrazol-5-yl)propan-2-yl]carbamic acid
CID 66716601
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
N-benzyl-N-propan-2-ylacetamide
CID 23534449

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea?
The IUPAC name of 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea (CID 46217126) is 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea is C[C@H]([C@@H](O)c1ccccc1)N(Cc1ccccc1)C(=O)N=[N+]=[N-].
What is the InChIKey of 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea?
The InChIKey is GIFYTGGRZRBPNY-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13(16(22)15-10-6-3-7-11-15)21(17(23)19-20-18)12-14-8-4-2-5-9-14/h2-11,13,16,22H,12H2,1H3/t13-,16-/m1/s1.
What are the key properties of 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea?
1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea has a molecular weight of 310.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-diazo-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea is sourced from PubChem (CID 46217126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).