1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea

C27H44ClN3O2 — CID 58457922

About 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea (PubChem CID 58457922) has the molecular formula C27H44ClN3O2 and a molecular weight of 478.12 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea
• PubChem CID: 58457922
• Molecular Formula: C27H44ClN3O2
• Molecular Weight: 478.12 g/mol
• Exact Mass: 477.31
• IUPAC Name: 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1=CC=CCC1CO
• InChI: InChI=1S/C27H44ClN3O2/c1-19(2)25(30-26(33)29-15-21-7-5-6-8-22(21)17-32)16-31-14-13-24(27(3,4)18-31)20-9-11-23(28)12-10-20/h5-7,9,19,22-25,32H,8,10-18H2,1-4H3,(H2,29,30,33)/t22?,23?,24?,25-/m0/s1
• InChIKey: USMYMNQFFVBBFW-DGGBHQDZSA-N
• XLogP: 4.87
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea?

The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea (CID 58457922) is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea.

What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea?

The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1=CC=CCC1CO.

What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea?

The InChIKey is USMYMNQFFVBBFW-DGGBHQDZSA-N. The full InChI is InChI=1S/C27H44ClN3O2/c1-19(2)25(30-26(33)29-15-21-7-5-6-8-22(21)17-32)16-31-14-13-24(27(3,4)18-31)20-9-11-23(28)12-10-20/h5-7,9,19,22-25,32H,8,10-18H2,1-4H3,(H2,29,30,33)/t22?,23?,24?,25-/m0/s1.

What are the key properties of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea?

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea has a molecular weight of 478.12 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[6-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]urea is sourced from PubChem (CID 58457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).