(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine

C27H50ClN3O — CID 58458013

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine
SMILESCCCOC1CCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H50ClN3O/c1-6-15-32-26-12-7-21(17-30-26)16-29-25(20(2)3)18-31-14-13-24(27(4,5)19-31)22-8-10-23(28)11-9-22/h8,10,20-26,29-30H,6-7,9,11-19H2,1-5H3/t21?,22?,23?,24?,25-,26?/m0/s1
InChIKeyFHKSAXFJBMTGCO-BXVMBYABSA-N
MW468.17 g/mol
LogP5.27
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine (PubChem CID 58458013) has the molecular formula C27H50ClN3O and a molecular weight of 468.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine
PubChem CID58458013
Molecular FormulaC27H50ClN3O
Molecular Weight468.17 g/mol
Exact Mass467.36
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine
SMILESCCCOC1CCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H50ClN3O/c1-6-15-32-26-12-7-21(17-30-26)16-29-25(20(2)3)18-31-14-13-24(27(4,5)19-31)22-8-10-23(28)11-9-22/h8,10,20-26,29-30H,6-7,9,11-19H2,1-5H3/t21?,22?,23?,24?,25-,26?/m0/s1
InChIKeyFHKSAXFJBMTGCO-BXVMBYABSA-N
XLogP5.27
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.17
LogP ≤ 55.27
H-Bond Donors ≤ 52
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)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine (CID 58458013) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine is CCCOC1CCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine?
The InChIKey is FHKSAXFJBMTGCO-BXVMBYABSA-N. The full InChI is InChI=1S/C27H50ClN3O/c1-6-15-32-26-12-7-21(17-30-26)16-29-25(20(2)3)18-31-14-13-24(27(4,5)19-31)22-8-10-23(28)11-9-22/h8,10,20-26,29-30H,6-7,9,11-19H2,1-5H3/t21?,22?,23?,24?,25-,26?/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine has a molecular weight of 468.17 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 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)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-propoxypiperidin-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 58458013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).