(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H18ClIN2O — CID 47039261

IUPAC(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Cl)c(I)c2)CC1
InChIInChI=1S/C14H18ClIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyREXYHWLRPIUISM-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.11
Rot. Bonds2

About (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 47039261) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID47039261
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Cl)c(I)c2)CC1
InChIInChI=1S/C14H18ClIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyREXYHWLRPIUISM-UHFFFAOYSA-N
XLogP3.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
1-(4-chloro-3-iodobenzoyl)piperidin-4-one
CID 67568903
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
(4-aminopiperidin-1-yl)-(4-chloro-3-iodophenyl)methanone;hydrochloride
CID 119376696
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(5-amino-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584913
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 47039261) is (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Cl)c(I)c2)CC1.
What is the InChIKey of (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is REXYHWLRPIUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 392.67 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 47039261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).