N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

C18H32N3O2+ — CID 8930090

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)NC(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C18H31N3O2/c1-14-10-15(2)12-21(11-14)13-17(22)20-18(23)19-9-8-16-6-4-3-5-7-16/h6,14-15H,3-5,7-13H2,1-2H3,(H2,19,20,22,23)/p+1/t14-,15-/m0/s1
InChIKeyJDFPZSNUSVPXNG-GJZGRUSLSA-O
MW322.47 g/mol
LogP1.26
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (PubChem CID 8930090) has the molecular formula C18H32N3O2+ and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
PubChem CID8930090
Molecular FormulaC18H32N3O2+
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)NC(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C18H31N3O2/c1-14-10-15(2)12-21(11-14)13-17(22)20-18(23)19-9-8-16-6-4-3-5-7-16/h6,14-15H,3-5,7-13H2,1-2H3,(H2,19,20,22,23)/p+1/t14-,15-/m0/s1
InChIKeyJDFPZSNUSVPXNG-GJZGRUSLSA-O
XLogP1.26
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084867
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17398689
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903400
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(cyclooctylamino)acetamide
CID 9265253
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582796
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]furan-2-carboxamide
CID 110865984
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024591
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519879

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (CID 8930090) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is C[C@H]1C[C@H](C)C[NH+](CC(=O)NC(=O)NCCC2=CCCCC2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is JDFPZSNUSVPXNG-GJZGRUSLSA-O. The full InChI is InChI=1S/C18H31N3O2/c1-14-10-15(2)12-21(11-14)13-17(22)20-18(23)19-9-8-16-6-4-3-5-7-16/h6,14-15H,3-5,7-13H2,1-2H3,(H2,19,20,22,23)/p+1/t14-,15-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 322.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8930090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).