cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

C21H37N3O2 — CID 50956960

IUPACcis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCC1CCN(CCC)CC1
InChIInChI=1S/C21H37N3O2/c1-3-12-22-20(25)18-7-5-6-8-19(18)21(26)23-13-9-17-10-15-24(14-4-2)16-11-17/h3,17-19H,1,4-16H2,2H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyXZPUDRGYMNUOMG-MOPGFXCFSA-N
MW363.55 g/mol
LogP2.72
Rot. Bonds9

About cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide (PubChem CID 50956960) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
PubChem CID50956960
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Namecis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCC1CCN(CCC)CC1
InChIInChI=1S/C21H37N3O2/c1-3-12-22-20(25)18-7-5-6-8-19(18)21(26)23-13-9-17-10-15-24(14-4-2)16-11-17/h3,17-19H,1,4-16H2,2H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyXZPUDRGYMNUOMG-MOPGFXCFSA-N
XLogP2.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide (CID 50956960) is cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide is C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCC1CCN(CCC)CC1.
What is the InChIKey of cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is XZPUDRGYMNUOMG-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-3-12-22-20(25)18-7-5-6-8-19(18)21(26)23-13-9-17-10-15-24(14-4-2)16-11-17/h3,17-19H,1,4-16H2,2H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide?
cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 363.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-prop-2-enyl-1-N-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 50956960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).