1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea

C27H48ClN3O2 — CID 58457555

IUPAC1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1CCC(CO)CC1
InChIInChI=1S/C27H48ClN3O2/c1-19(2)25(30-26(33)29-15-20-5-7-21(17-32)8-6-20)16-31-14-13-24(27(3,4)18-31)22-9-11-23(28)12-10-22/h9,11,19-25,32H,5-8,10,12-18H2,1-4H3,(H2,29,30,33)/t20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyVTNXZGQRQTZVOT-MPILJKFISA-N
MW482.15 g/mol
LogP5.03
Rot. Bonds8

About 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea

1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea (PubChem CID 58457555) has the molecular formula C27H48ClN3O2 and a molecular weight of 482.15 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea
PubChem CID58457555
Molecular FormulaC27H48ClN3O2
Molecular Weight482.15 g/mol
Exact Mass481.34
IUPAC Name1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1CCC(CO)CC1
InChIInChI=1S/C27H48ClN3O2/c1-19(2)25(30-26(33)29-15-20-5-7-21(17-32)8-6-20)16-31-14-13-24(27(3,4)18-31)22-9-11-23(28)12-10-22/h9,11,19-25,32H,5-8,10,12-18H2,1-4H3,(H2,29,30,33)/t20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyVTNXZGQRQTZVOT-MPILJKFISA-N
XLogP5.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.15
LogP ≤ 55.03
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-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea?
The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea (CID 58457555) is 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NC(=O)NCC1CCC(CO)CC1.
What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea?
The InChIKey is VTNXZGQRQTZVOT-MPILJKFISA-N. The full InChI is InChI=1S/C27H48ClN3O2/c1-19(2)25(30-26(33)29-15-20-5-7-21(17-32)8-6-20)16-31-14-13-24(27(3,4)18-31)22-9-11-23(28)12-10-22/h9,11,19-25,32H,5-8,10,12-18H2,1-4H3,(H2,29,30,33)/t20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of 1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea?
1-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea has a molecular weight of 482.15 g/mol, XLogP of 5.03, 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-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-[[4-(hydroxymethyl)cyclohexyl]methyl]urea is sourced from PubChem (CID 58457555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).