(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C14H17ClIN3O — CID 103209579

IUPAC(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C14H17ClIN3O/c15-12-7-10(1-2-13(12)16)14(20)19-8-11(9-19)18-5-3-17-4-6-18/h1-2,7,11,17H,3-6,8-9H2
InChIKeyBVSWZBWBEWAENC-UHFFFAOYSA-N
MW405.67 g/mol
LogP1.67
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 103209579) has the molecular formula C14H17ClIN3O and a molecular weight of 405.67 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID103209579
Molecular FormulaC14H17ClIN3O
Molecular Weight405.67 g/mol
Exact Mass405.01
IUPAC Name(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C14H17ClIN3O/c15-12-7-10(1-2-13(12)16)14(20)19-8-11(9-19)18-5-3-17-4-6-18/h1-2,7,11,17H,3-6,8-9H2
InChIKeyBVSWZBWBEWAENC-UHFFFAOYSA-N
XLogP1.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 51.67
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)-piperazin-1-ylmethanone
CID 103804969
(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202818
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(4-bromo-3-fluorophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66203198
(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866778
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 103209579) is (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is O=C(c1ccc(I)c(Cl)c1)N1CC(N2CCNCC2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is BVSWZBWBEWAENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3O/c15-12-7-10(1-2-13(12)16)14(20)19-8-11(9-19)18-5-3-17-4-6-18/h1-2,7,11,17H,3-6,8-9H2.
What are the key properties of (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 405.67 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 103209579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).