1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea

C19H27N2O2P — CID 166281234

IUPAC1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea
SMILESC=C1C(NC(=O)Nc2ccc(P(C)(C)=O)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H27N2O2P/c1-12-16-10-13(19(16,2)3)11-17(12)21-18(22)20-14-6-8-15(9-7-14)24(4,5)23/h6-9,13,16-17H,1,10-11H2,2-5H3,(H2,20,21,22)/t13-,16+,17?/m1/s1
InChIKeyDFHKZVORKWNQJI-WBTZKQGOSA-N
MW346.41 g/mol
LogP4.05
Rot. Bonds3

About 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea (PubChem CID 166281234) has the molecular formula C19H27N2O2P and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea
PubChem CID166281234
Molecular FormulaC19H27N2O2P
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea
SMILESC=C1C(NC(=O)Nc2ccc(P(C)(C)=O)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H27N2O2P/c1-12-16-10-13(19(16,2)3)11-17(12)21-18(22)20-14-6-8-15(9-7-14)24(4,5)23/h6-9,13,16-17H,1,10-11H2,2-5H3,(H2,20,21,22)/t13-,16+,17?/m1/s1
InChIKeyDFHKZVORKWNQJI-WBTZKQGOSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide
CID 10732733
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-sulfamoylpropanamide
CID 166281371
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 166272280
[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid
CID 90399839
1-(4-cyanophenyl)-3-(3-hydroxy-2,2-dimethylcyclobutyl)urea
CID 114631440
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 166281366
1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate
CID 45100292
3-[(4-acetylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66032344
1-[[(1R,3R)-2,2-dimethyl-3-(pyridin-4-ylcarbamoylamino)cyclobutyl]methyl]-3-pyridin-4-ylurea
CID 40532971
1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea
CID 4615513

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea?
The IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea (CID 166281234) is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea?
The canonical SMILES for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea is C=C1C(NC(=O)Nc2ccc(P(C)(C)=O)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea?
The InChIKey is DFHKZVORKWNQJI-WBTZKQGOSA-N. The full InChI is InChI=1S/C19H27N2O2P/c1-12-16-10-13(19(16,2)3)11-17(12)21-18(22)20-14-6-8-15(9-7-14)24(4,5)23/h6-9,13,16-17H,1,10-11H2,2-5H3,(H2,20,21,22)/t13-,16+,17?/m1/s1.
What are the key properties of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea?
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea has a molecular weight of 346.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea is sourced from PubChem (CID 166281234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).