(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C13H24IN3 — CID 165137131

IUPAC(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2CC1CCN(I)CC1
InChIInChI=1S/C13H24IN3/c1-2-15-9-13-7-12(15)10-16(13)8-11-3-5-17(14)6-4-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyJARXZDQHWCWKBG-STQMWFEESA-N
MW349.26 g/mol
LogP1.83
Rot. Bonds3

About (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 165137131) has the molecular formula C13H24IN3 and a molecular weight of 349.26 g/mol. Its IUPAC name is (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID165137131
Molecular FormulaC13H24IN3
Molecular Weight349.26 g/mol
Exact Mass349.10
IUPAC Name(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2CC1CCN(I)CC1
InChIInChI=1S/C13H24IN3/c1-2-15-9-13-7-12(15)10-16(13)8-11-3-5-17(14)6-4-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyJARXZDQHWCWKBG-STQMWFEESA-N
XLogP1.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-diethyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 145162242
1-ethyl-4-[2-(1-iodopiperidin-4-yl)ethyl]piperidine
CID 171641837
(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841867
(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
1-ethyl-2,5-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 165137727
(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
CID 171736034
2-tert-butyl-5-[(4-tert-butylcyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841596
3-propan-2-yl-6-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.2.1]octane
CID 167417926
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841736
N-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylpropan-2-amine
CID 159502003
(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 159787015
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 165137131) is (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is CCN1C[C@@H]2C[C@H]1CN2CC1CCN(I)CC1.
What is the InChIKey of (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JARXZDQHWCWKBG-STQMWFEESA-N. The full InChI is InChI=1S/C13H24IN3/c1-2-15-9-13-7-12(15)10-16(13)8-11-3-5-17(14)6-4-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 349.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-ethyl-5-[(1-iodopiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 165137131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).