(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide

C18H32N2O2 — CID 100900016

IUPAC(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCCOCCCN1CC[C@H](NC(=O)[C@H]2CC=CCC2)[C@@H](C)C1
InChIInChI=1S/C18H32N2O2/c1-3-22-13-7-11-20-12-10-17(15(2)14-20)19-18(21)16-8-5-4-6-9-16/h4-5,15-17H,3,6-14H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyOZQMYCZXBHLJAG-ULQDDVLXSA-N
MW308.47 g/mol
LogP2.60
Rot. Bonds7

About (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide

(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 100900016) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID100900016
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCCOCCCN1CC[C@H](NC(=O)[C@H]2CC=CCC2)[C@@H](C)C1
InChIInChI=1S/C18H32N2O2/c1-3-22-13-7-11-20-12-10-17(15(2)14-20)19-18(21)16-8-5-4-6-9-16/h4-5,15-17H,3,6-14H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyOZQMYCZXBHLJAG-ULQDDVLXSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide (CID 100900016) is (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide is CCOCCCN1CC[C@H](NC(=O)[C@H]2CC=CCC2)[C@@H](C)C1.
What is the InChIKey of (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is OZQMYCZXBHLJAG-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-22-13-7-11-20-12-10-17(15(2)14-20)19-18(21)16-8-5-4-6-9-16/h4-5,15-17H,3,6-14H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1.
What are the key properties of (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide?
(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 308.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).