1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

C18H26N2O — CID 100845970

IUPAC1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C18H26N2O/c1-12-5-7-14(8-6-12)19-16(21)20-15-11-13-9-10-18(15,4)17(13,2)3/h5-8,13,15H,9-11H2,1-4H3,(H2,19,20,21)/t13-,15-,18-/m1/s1
InChIKeyXSXHJHSIJITDFQ-DDUZABMNSA-N
MW286.42 g/mol
LogP4.33
Rot. Bonds2

About 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 100845970) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID100845970
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C18H26N2O/c1-12-5-7-14(8-6-12)19-16(21)20-15-11-13-9-10-18(15,4)17(13,2)3/h5-8,13,15H,9-11H2,1-4H3,(H2,19,20,21)/t13-,15-,18-/m1/s1
InChIKeyXSXHJHSIJITDFQ-DDUZABMNSA-N
XLogP4.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751
2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
CID 98365189
2-methyl-N-[4-[[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
CID 52539263
[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenyl]urea
CID 63022469
3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 11728352
N-[4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 23308718
1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 124858894
1,7,7-trimethyl-N-[4-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171577098
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 124541692
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (CID 100845970) is 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is Cc1ccc(NC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is XSXHJHSIJITDFQ-DDUZABMNSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-5-7-14(8-6-12)19-16(21)20-15-11-13-9-10-18(15,4)17(13,2)3/h5-8,13,15H,9-11H2,1-4H3,(H2,19,20,21)/t13-,15-,18-/m1/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 286.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 100845970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).