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

C31H55ClN2O4 — CID 158430919

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
SMILESCOCC1=CC(CN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)CC(C2C=CCCC2)C1.O.O.O
InChIInChI=1S/C31H49ClN2O.3H2O/c1-23(2)31(21-34-15-13-28(14-16-34)27-9-11-30(32)12-10-27)33-20-24-17-25(22-35-3)19-29(18-24)26-7-5-4-6-8-26;;;/h5,7,9-11,17,23-24,26,28-31,33H,4,6,8,12-16,18-22H2,1-3H3;3*1H2/t24?,26?,29?,30?,31-;;;/m0.../s1
InChIKeyFHDSKLFQCJBZAS-JXDVHJJJSA-N
MW555.24 g/mol
LogP4.29
Rot. Bonds10

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

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate (PubChem CID 158430919) has the molecular formula C31H55ClN2O4 and a molecular weight of 555.24 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
PubChem CID158430919
Molecular FormulaC31H55ClN2O4
Molecular Weight555.24 g/mol
Exact Mass554.39
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
SMILESCOCC1=CC(CN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)CC(C2C=CCCC2)C1.O.O.O
InChIInChI=1S/C31H49ClN2O.3H2O/c1-23(2)31(21-34-15-13-28(14-16-34)27-9-11-30(32)12-10-27)33-20-24-17-25(22-35-3)19-29(18-24)26-7-5-4-6-8-26;;;/h5,7,9-11,17,23-24,26,28-31,33H,4,6,8,12-16,18-22H2,1-3H3;3*1H2/t24?,26?,29?,30?,31-;;;/m0.../s1
InChIKeyFHDSKLFQCJBZAS-JXDVHJJJSA-N
XLogP4.29
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.24
LogP ≤ 54.29
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'}

Analyze (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate (CID 158430919) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate is COCC1=CC(CN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)CC(C2C=CCCC2)C1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
The InChIKey is FHDSKLFQCJBZAS-JXDVHJJJSA-N. The full InChI is InChI=1S/C31H49ClN2O.3H2O/c1-23(2)31(21-34-15-13-28(14-16-34)27-9-11-30(32)12-10-27)33-20-24-17-25(22-35-3)19-29(18-24)26-7-5-4-6-8-26;;;/h5,7,9-11,17,23-24,26,28-31,33H,4,6,8,12-16,18-22H2,1-3H3;3*1H2/t24?,26?,29?,30?,31-;;;/m0.../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate has a molecular weight of 555.24 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate is sourced from PubChem (CID 158430919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).