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

C18H29N3O3 — CID 113116723

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1
InChIInChI=1S/C18H29N3O3/c1-16(23)20(9-7-17-5-3-2-4-6-17)10-8-18(24)21-13-11-19(15-22)12-14-21/h5,15H,2-4,6-14H2,1H3
InChIKeySRNZWJWUGVWOPG-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.42
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide (PubChem CID 113116723) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
PubChem CID113116723
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1
InChIInChI=1S/C18H29N3O3/c1-16(23)20(9-7-17-5-3-2-4-6-17)10-8-18(24)21-13-11-19(15-22)12-14-21/h5,15H,2-4,6-14H2,1H3
InChIKeySRNZWJWUGVWOPG-UHFFFAOYSA-N
XLogP1.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide (CID 113116723) is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The InChIKey is SRNZWJWUGVWOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-16(23)20(9-7-17-5-3-2-4-6-17)10-8-18(24)21-13-11-19(15-22)12-14-21/h5,15H,2-4,6-14H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide has a molecular weight of 335.45 g/mol, XLogP of 1.42, 7 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-formylpiperazin-1-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 113116723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).