(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate

C26H53ClN2O5 — CID 160986440

IUPAC(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
SMILESCOCC1C=C(OC)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.O.O.O
InChIInChI=1S/C26H47ClN2O2.3H2O/c1-19(2)26(28-16-20-13-21(18-30-3)15-25(14-20)31-4)17-29-11-9-23(10-12-29)22-5-7-24(27)8-6-22;;;/h15,19-24,26,28H,5-14,16-18H2,1-4H3;3*1H2/t20?,21?,22?,24?,26-;;;/m0.../s1
InChIKeyFSNOEAIGUQHYTI-AFGMRDRJSA-N
MW509.17 g/mol
LogP2.84
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate

(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate (PubChem CID 160986440) has the molecular formula C26H53ClN2O5 and a molecular weight of 509.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
PubChem CID160986440
Molecular FormulaC26H53ClN2O5
Molecular Weight509.17 g/mol
Exact Mass508.36
IUPAC Name(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
SMILESCOCC1C=C(OC)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.O.O.O
InChIInChI=1S/C26H47ClN2O2.3H2O/c1-19(2)26(28-16-20-13-21(18-30-3)15-25(14-20)31-4)17-29-11-9-23(10-12-29)22-5-7-24(27)8-6-22;;;/h15,19-24,26,28H,5-14,16-18H2,1-4H3;3*1H2/t20?,21?,22?,24?,26-;;;/m0.../s1
InChIKeyFSNOEAIGUQHYTI-AFGMRDRJSA-N
XLogP2.84
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate (CID 160986440) is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate is COCC1C=C(OC)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The InChIKey is FSNOEAIGUQHYTI-AFGMRDRJSA-N. The full InChI is InChI=1S/C26H47ClN2O2.3H2O/c1-19(2)26(28-16-20-13-21(18-30-3)15-25(14-20)31-4)17-29-11-9-23(10-12-29)22-5-7-24(27)8-6-22;;;/h15,19-24,26,28H,5-14,16-18H2,1-4H3;3*1H2/t20?,21?,22?,24?,26-;;;/m0.../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate has a molecular weight of 509.17 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-N-[[3-methoxy-5-(methoxymethyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate is sourced from PubChem (CID 160986440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).