1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea

C19H28N2O — CID 44759786

IUPAC1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)N[C@@H](C)c1ccccc1)C2(C)C
InChIInChI=1S/C19H28N2O/c1-12-16-10-15(19(16,3)4)11-17(12)21-18(22)20-13(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,20,21,22)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyXFAPUSRZBMELCQ-PNDGYWDASA-N
MW300.45 g/mol
LogP4.12
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea

1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea (PubChem CID 44759786) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
PubChem CID44759786
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)N[C@@H](C)c1ccccc1)C2(C)C
InChIInChI=1S/C19H28N2O/c1-12-16-10-15(19(16,3)4)11-17(12)21-18(22)20-13(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,20,21,22)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyXFAPUSRZBMELCQ-PNDGYWDASA-N
XLogP4.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 59574820
1-[(1R,2R,5S)-2-phenyl-2-bicyclo[3.1.0]hexanyl]-3-[(1S)-1-phenylethyl]urea
CID 10381354
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 59574743
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea (CID 44759786) is 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)N[C@@H](C)c1ccccc1)C2(C)C.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The InChIKey is XFAPUSRZBMELCQ-PNDGYWDASA-N. The full InChI is InChI=1S/C19H28N2O/c1-12-16-10-15(19(16,3)4)11-17(12)21-18(22)20-13(2)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,20,21,22)/t12-,13+,15+,16-,17-/m1/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea has a molecular weight of 300.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea is sourced from PubChem (CID 44759786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).