(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone

C10H18IN3O — CID 138702022

IUPAC(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)N2CCN(I)CC2)C1
InChIInChI=1S/C10H18IN3O/c1-10(2)7-13(8-10)9(15)12-3-5-14(11)6-4-12/h3-8H2,1-2H3
InChIKeyGNFKIXMBFBLTSB-UHFFFAOYSA-N
MW323.18 g/mol
LogP1.42
Rot. Bonds

About (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone

(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone (PubChem CID 138702022) has the molecular formula C10H18IN3O and a molecular weight of 323.18 g/mol. Its IUPAC name is (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone
PubChem CID138702022
Molecular FormulaC10H18IN3O
Molecular Weight323.18 g/mol
Exact Mass323.05
IUPAC Name(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)N2CCN(I)CC2)C1
InChIInChI=1S/C10H18IN3O/c1-10(2)7-13(8-10)9(15)12-3-5-14(11)6-4-12/h3-8H2,1-2H3
InChIKeyGNFKIXMBFBLTSB-UHFFFAOYSA-N
XLogP1.42
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone?
The IUPAC name of (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone (CID 138702022) is (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone.
What is the SMILES notation for (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone?
The canonical SMILES for (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone is CC1(C)CN(C(=O)N2CCN(I)CC2)C1.
What is the InChIKey of (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone?
The InChIKey is GNFKIXMBFBLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN3O/c1-10(2)7-13(8-10)9(15)12-3-5-14(11)6-4-12/h3-8H2,1-2H3.
What are the key properties of (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone?
(3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone has a molecular weight of 323.18 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylazetidin-1-yl)-(4-iodopiperazin-1-yl)methanone is sourced from PubChem (CID 138702022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).