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;methane;trihydrate

C28H54ClN3O5 — CID 157399671

IUPAC1-[(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;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1=CC=CCC1CO.O.O.O
InChIInChI=1S/C27H44ClN3O2.CH4.3H2O/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);1H4;3*1H2/t22?,23?,24?,25-;;;;/m0..../s1
InChIKeyPHXGQEVMRQQTCR-PMQSQURUSA-N
MW548.21 g/mol
LogP3.03
Rot. Bonds8

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;methane;trihydrate

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;methane;trihydrate (PubChem CID 157399671) has the molecular formula C28H54ClN3O5 and a molecular weight of 548.21 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;methane;trihydrate.

Molecular Properties

Compound Name1-[(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;methane;trihydrate
PubChem CID157399671
Molecular FormulaC28H54ClN3O5
Molecular Weight548.21 g/mol
Exact Mass547.38
IUPAC Name1-[(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;methane;trihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1=CC=CCC1CO.O.O.O
InChIInChI=1S/C27H44ClN3O2.CH4.3H2O/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);1H4;3*1H2/t22?,23?,24?,25-;;;;/m0..../s1
InChIKeyPHXGQEVMRQQTCR-PMQSQURUSA-N
XLogP3.03
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.21
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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;methane;trihydrate?
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;methane;trihydrate (CID 157399671) 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;methane;trihydrate.
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;methane;trihydrate?
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;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1=CC=CCC1CO.O.O.O.
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;methane;trihydrate?
The InChIKey is PHXGQEVMRQQTCR-PMQSQURUSA-N. The full InChI is InChI=1S/C27H44ClN3O2.CH4.3H2O/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);1H4;3*1H2/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;methane;trihydrate?
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;methane;trihydrate has a molecular weight of 548.21 g/mol, XLogP of 3.03, 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;methane;trihydrate is sourced from PubChem (CID 157399671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).