N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide

C18H31N3O2 — CID 113116721

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C)CC1)CCC1=CCCCC1
InChIInChI=1S/C18H31N3O2/c1-16(22)20(10-8-17-6-4-3-5-7-17)11-9-18(23)21-14-12-19(2)13-15-21/h6H,3-5,7-15H2,1-2H3
InChIKeyJBFLMSRWJPJMHO-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide (PubChem CID 113116721) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
PubChem CID113116721
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C)CC1)CCC1=CCCCC1
InChIInChI=1S/C18H31N3O2/c1-16(22)20(10-8-17-6-4-3-5-7-17)11-9-18(23)21-14-12-19(2)13-15-21/h6H,3-5,7-15H2,1-2H3
InChIKeyJBFLMSRWJPJMHO-UHFFFAOYSA-N
XLogP1.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide (CID 113116721) is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1CCN(C)CC1)CCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide?
The InChIKey is JBFLMSRWJPJMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-16(22)20(10-8-17-6-4-3-5-7-17)11-9-18(23)21-14-12-19(2)13-15-21/h6H,3-5,7-15H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 113116721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).