1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine

C16H23N3O3 — CID 142371184

IUPAC1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine
SMILESC/N=C(\NC(=CO)OC(C)(C)C)NC(C=O)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-14(11-21)19-15(17-4)18-13(10-20)12-8-6-5-7-9-12/h5-11,13,21H,1-4H3,(H2,17,18,19)
InChIKeyRITNGCPYTZPVLN-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine

1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine (PubChem CID 142371184) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine
PubChem CID142371184
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine
SMILESC/N=C(\NC(=CO)OC(C)(C)C)NC(C=O)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-14(11-21)19-15(17-4)18-13(10-20)12-8-6-5-7-9-12/h5-11,13,21H,1-4H3,(H2,17,18,19)
InChIKeyRITNGCPYTZPVLN-UHFFFAOYSA-N
XLogP2.26
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454
2-(tert-butylamino)-2-phenylacetaldehyde
CID 178029688
3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid
CID 170266614
tert-butyl N-[(E)-4-hydroxy-1-phenylbut-2-enyl]carbamate
CID 23293154
methanol;methoxymethane;N-(2-oxo-1-phenylethyl)formamide
CID 155715793
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
CID 84729025
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111785322
tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
CID 174369964
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine?
The IUPAC name of 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine (CID 142371184) is 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine is C/N=C(\NC(=CO)OC(C)(C)C)NC(C=O)c1ccccc1.
What is the InChIKey of 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine?
The InChIKey is RITNGCPYTZPVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-14(11-21)19-15(17-4)18-13(10-20)12-8-6-5-7-9-12/h5-11,13,21H,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine?
1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine has a molecular weight of 305.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-methyl-3-(2-oxo-1-phenylethyl)guanidine is sourced from PubChem (CID 142371184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).