(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate

C26H47ClN2O4 — CID 157123174

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)CC2)C(C)C)=CC(OC)C1.O.O
InChIInChI=1S/C26H43ClN2O2.2H2O/c1-19(2)26(28-12-9-20-15-24(30-3)17-25(16-20)31-4)18-29-13-10-22(11-14-29)21-5-7-23(27)8-6-21;;/h5,7,15-16,19,21-24,26,28H,6,8-14,17-18H2,1-4H3;2*1H2/t21?,23?,24?,26-;;/m0../s1
InChIKeyNTRNBFMLTAOJSF-MAMIRVQMSA-N
MW487.13 g/mol
LogP3.50
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (PubChem CID 157123174) has the molecular formula C26H47ClN2O4 and a molecular weight of 487.13 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
PubChem CID157123174
Molecular FormulaC26H47ClN2O4
Molecular Weight487.13 g/mol
Exact Mass486.32
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)CC2)C(C)C)=CC(OC)C1.O.O
InChIInChI=1S/C26H43ClN2O2.2H2O/c1-19(2)26(28-12-9-20-15-24(30-3)17-25(16-20)31-4)18-29-13-10-22(11-14-29)21-5-7-23(27)8-6-21;;/h5,7,15-16,19,21-24,26,28H,6,8-14,17-18H2,1-4H3;2*1H2/t21?,23?,24?,26-;;/m0../s1
InChIKeyNTRNBFMLTAOJSF-MAMIRVQMSA-N
XLogP3.50
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (CID 157123174) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is COC1=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)CC2)C(C)C)=CC(OC)C1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is NTRNBFMLTAOJSF-MAMIRVQMSA-N. The full InChI is InChI=1S/C26H43ClN2O2.2H2O/c1-19(2)26(28-12-9-20-15-24(30-3)17-25(16-20)31-4)18-29-13-10-22(11-14-29)21-5-7-23(27)8-6-21;;/h5,7,15-16,19,21-24,26,28H,6,8-14,17-18H2,1-4H3;2*1H2/t21?,23?,24?,26-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 487.13 g/mol, XLogP of 3.50, 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-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[2-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 157123174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).