ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate

C14H26IN3O2 — CID 144962699

IUPACethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCN2CCN(I)CC2)CC1
InChIInChI=1S/C14H26IN3O2/c1-2-20-14(19)13-3-5-16(6-4-13)7-8-17-9-11-18(15)12-10-17/h13H,2-12H2,1H3
InChIKeyKTABMYMGCBOOSA-UHFFFAOYSA-N
MW395.29 g/mol
LogP1.23
Rot. Bonds5

About ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate

ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate (PubChem CID 144962699) has the molecular formula C14H26IN3O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
PubChem CID144962699
Molecular FormulaC14H26IN3O2
Molecular Weight395.29 g/mol
Exact Mass395.11
IUPAC Nameethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCN2CCN(I)CC2)CC1
InChIInChI=1S/C14H26IN3O2/c1-2-20-14(19)13-3-5-16(6-4-13)7-8-17-9-11-18(15)12-10-17/h13H,2-12H2,1H3
InChIKeyKTABMYMGCBOOSA-UHFFFAOYSA-N
XLogP1.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
ethyl 1-[2-(ethylamino)ethyl]piperidine-4-carboxylate
CID 61386620
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
CID 123231259
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
CID 115518003
ethyl 1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxylate
CID 62026129

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate (CID 144962699) is ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCN2CCN(I)CC2)CC1.
What is the InChIKey of ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The InChIKey is KTABMYMGCBOOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26IN3O2/c1-2-20-14(19)13-3-5-16(6-4-13)7-8-17-9-11-18(15)12-10-17/h13H,2-12H2,1H3.
What are the key properties of ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 395.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 144962699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).