(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

C21H40N2O — CID 58458056

IUPAC(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
SMILESCOCC1CCC=C(CN[C@@H](CN2CCCC(C)(C)C2)C(C)C)C1
InChIInChI=1S/C21H40N2O/c1-17(2)20(14-23-11-7-10-21(3,4)16-23)22-13-18-8-6-9-19(12-18)15-24-5/h8,17,19-20,22H,6-7,9-16H2,1-5H3/t19?,20-/m0/s1
InChIKeyZYOPQLWILMWAOE-ANYOKISRSA-N
MW336.56 g/mol
LogP4.10
Rot. Bonds8

About (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58458056) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
PubChem CID58458056
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
SMILESCOCC1CCC=C(CN[C@@H](CN2CCCC(C)(C)C2)C(C)C)C1
InChIInChI=1S/C21H40N2O/c1-17(2)20(14-23-11-7-10-21(3,4)16-23)22-13-18-8-6-9-19(12-18)15-24-5/h8,17,19-20,22H,6-7,9-16H2,1-5H3/t19?,20-/m0/s1
InChIKeyZYOPQLWILMWAOE-ANYOKISRSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (CID 58458056) is (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is COCC1CCC=C(CN[C@@H](CN2CCCC(C)(C)C2)C(C)C)C1.
What is the InChIKey of (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is ZYOPQLWILMWAOE-ANYOKISRSA-N. The full InChI is InChI=1S/C21H40N2O/c1-17(2)20(14-23-11-7-10-21(3,4)16-23)22-13-18-8-6-9-19(12-18)15-24-5/h8,17,19-20,22H,6-7,9-16H2,1-5H3/t19?,20-/m0/s1.
What are the key properties of (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 336.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,3-dimethylpiperidin-1-yl)-N-[[5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58458056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).