(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C14H18IN3O — CID 66202818

IUPAC(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1cccc(I)c1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C14H18IN3O/c15-12-3-1-2-11(8-12)14(19)18-9-13(10-18)17-6-4-16-5-7-17/h1-3,8,13,16H,4-7,9-10H2
InChIKeyPFRNLBNHNOEIBL-UHFFFAOYSA-N
MW371.22 g/mol
LogP1.02
Rot. Bonds2

About (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 66202818) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID66202818
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1cccc(I)c1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C14H18IN3O/c15-12-3-1-2-11(8-12)14(19)18-9-13(10-18)17-6-4-16-5-7-17/h1-3,8,13,16H,4-7,9-10H2
InChIKeyPFRNLBNHNOEIBL-UHFFFAOYSA-N
XLogP1.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103209579
(4-bromo-3-fluorophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66203198
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
(3-piperazin-1-ylazetidin-1-yl)-(2,4,6-trifluorophenyl)methanone
CID 66203787
(3-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371264
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
CID 162259871
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 66202818) is (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is O=C(c1cccc(I)c1)N1CC(N2CCNCC2)C1.
What is the InChIKey of (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is PFRNLBNHNOEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c15-12-3-1-2-11(8-12)14(19)18-9-13(10-18)17-6-4-16-5-7-17/h1-3,8,13,16H,4-7,9-10H2.
What are the key properties of (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 371.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 66202818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).