(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate

C27H51ClN2O3 — CID 161436253

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1.O.O
InChIInChI=1S/C27H47ClN2O.2H2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22;;/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3;2*1H2/t21?,22?,24?,25?,26?,27-;;/m0../s1
InChIKeyAXIFGRXIAQIFRF-SJFUWQHQSA-N
MW487.17 g/mol
LogP4.08
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate (PubChem CID 161436253) has the molecular formula C27H51ClN2O3 and a molecular weight of 487.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate
PubChem CID161436253
Molecular FormulaC27H51ClN2O3
Molecular Weight487.17 g/mol
Exact Mass486.36
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1.O.O
InChIInChI=1S/C27H47ClN2O.2H2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22;;/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3;2*1H2/t21?,22?,24?,25?,26?,27-;;/m0../s1
InChIKeyAXIFGRXIAQIFRF-SJFUWQHQSA-N
XLogP4.08
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.17
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate (CID 161436253) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate?
The InChIKey is AXIFGRXIAQIFRF-SJFUWQHQSA-N. The full InChI is InChI=1S/C27H47ClN2O.2H2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22;;/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3;2*1H2/t21?,22?,24?,25?,26?,27-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate has a molecular weight of 487.17 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate is sourced from PubChem (CID 161436253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).