[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone

C18H18ClIN2O — CID 19323523

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClIN2O/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20/h1-7,12H,8-11,13H2
InChIKeyGQCLZZYWWREDDZ-UHFFFAOYSA-N
MW440.71 g/mol
LogP3.90
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone (PubChem CID 19323523) has the molecular formula C18H18ClIN2O and a molecular weight of 440.71 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
PubChem CID19323523
Molecular FormulaC18H18ClIN2O
Molecular Weight440.71 g/mol
Exact Mass440.02
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClIN2O/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20/h1-7,12H,8-11,13H2
InChIKeyGQCLZZYWWREDDZ-UHFFFAOYSA-N
XLogP3.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 31280079
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 31619646
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone (CID 19323523) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is GQCLZZYWWREDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN2O/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20/h1-7,12H,8-11,13H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 440.71 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 19323523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).