ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

C20H38N2O2 — CID 11907472

IUPACethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCC[C@H]1C[C@@H](NCCCN(C)C)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/t17-,18-,19-/m0/s1
InChIKeyJRFXBJKUUCWENF-FHWLQOOXSA-N
MW338.54 g/mol
LogP3.62
Rot. Bonds11

About ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate

ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (PubChem CID 11907472) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
PubChem CID11907472
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Nameethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
SMILESCCCCC[C@H]1C[C@@H](NCCCN(C)C)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/t17-,18-,19-/m0/s1
InChIKeyJRFXBJKUUCWENF-FHWLQOOXSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate (CID 11907472) is ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is CCCCC[C@H]1C[C@@H](NCCCN(C)C)C=C(C)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
The InChIKey is JRFXBJKUUCWENF-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/t17-,18-,19-/m0/s1.
What are the key properties of ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate?
ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate has a molecular weight of 338.54 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11907472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).