1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea

C25H37N3O — CID 7495441

IUPAC1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESCc1ccccc1NC(=O)N(CCN1CCCCC1)CC1=CC[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37N3O/c1-19-9-5-6-10-23(19)26-24(29)28(16-15-27-13-7-4-8-14-27)18-20-11-12-21-17-22(20)25(21,2)3/h5-6,9-11,21-22H,4,7-8,12-18H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyVLCXQAFTUUTCHS-YADHBBJMSA-N
MW395.59 g/mol
LogP5.31
Rot. Bonds6

About 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea

1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea (PubChem CID 7495441) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
PubChem CID7495441
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESCc1ccccc1NC(=O)N(CCN1CCCCC1)CC1=CC[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37N3O/c1-19-9-5-6-10-23(19)26-24(29)28(16-15-27-13-7-4-8-14-27)18-20-11-12-21-17-22(20)25(21,2)3/h5-6,9-11,21-22H,4,7-8,12-18H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyVLCXQAFTUUTCHS-YADHBBJMSA-N
XLogP5.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
CID 42724598
1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
CID 42724592
3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 3564089
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 42725067
tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate
CID 42695387
3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea
CID 42708554
N-benzyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]piperazine-1-carboxamide
CID 42725085
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42724071
ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 42708830
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42723995
4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42708457

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea (CID 7495441) is 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea is Cc1ccccc1NC(=O)N(CCN1CCCCC1)CC1=CC[C@@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is VLCXQAFTUUTCHS-YADHBBJMSA-N. The full InChI is InChI=1S/C25H37N3O/c1-19-9-5-6-10-23(19)26-24(29)28(16-15-27-13-7-4-8-14-27)18-20-11-12-21-17-22(20)25(21,2)3/h5-6,9-11,21-22H,4,7-8,12-18H2,1-3H3,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 395.59 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-(2-methylphenyl)-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 7495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).