1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea

C28H50ClN3O2 — CID 58457733

IUPAC1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea
SMILESCOCC1CCCC(CNC(=O)N[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C28H50ClN3O2/c1-20(2)26(31-27(33)30-16-21-7-6-8-22(15-21)18-34-5)17-32-14-13-25(28(3,4)19-32)23-9-11-24(29)12-10-23/h9,20-22,24-26H,6-8,10-19H2,1-5H3,(H2,30,31,33)/t21?,22?,24?,25?,26-/m0/s1
InChIKeyNJNUQPVZLCLENH-ZGUKRASKSA-N
MW496.18 g/mol
LogP5.83
Rot. Bonds9

About 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea (PubChem CID 58457733) has the molecular formula C28H50ClN3O2 and a molecular weight of 496.18 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea
PubChem CID58457733
Molecular FormulaC28H50ClN3O2
Molecular Weight496.18 g/mol
Exact Mass495.36
IUPAC Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea
SMILESCOCC1CCCC(CNC(=O)N[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C28H50ClN3O2/c1-20(2)26(31-27(33)30-16-21-7-6-8-22(15-21)18-34-5)17-32-14-13-25(28(3,4)19-32)23-9-11-24(29)12-10-23/h9,20-22,24-26H,6-8,10-19H2,1-5H3,(H2,30,31,33)/t21?,22?,24?,25?,26-/m0/s1
InChIKeyNJNUQPVZLCLENH-ZGUKRASKSA-N
XLogP5.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.18
LogP ≤ 55.83
H-Bond Donors ≤ 52
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-[[3-(methoxymethyl)cyclohexyl]methyl]urea?
The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea (CID 58457733) is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]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-[[3-(methoxymethyl)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea is COCC1CCCC(CNC(=O)N[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.
What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea?
The InChIKey is NJNUQPVZLCLENH-ZGUKRASKSA-N. The full InChI is InChI=1S/C28H50ClN3O2/c1-20(2)26(31-27(33)30-16-21-7-6-8-22(15-21)18-34-5)17-32-14-13-25(28(3,4)19-32)23-9-11-24(29)12-10-23/h9,20-22,24-26H,6-8,10-19H2,1-5H3,(H2,30,31,33)/t21?,22?,24?,25?,26-/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-[[3-(methoxymethyl)cyclohexyl]methyl]urea?
1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[3-(methoxymethyl)cyclohexyl]methyl]urea has a molecular weight of 496.18 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 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-[[3-(methoxymethyl)cyclohexyl]methyl]urea is sourced from PubChem (CID 58457733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).