(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone

C14H19IN2O — CID 120570666

IUPAC(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCNC(C)C2C)cc1I
InChIInChI=1S/C14H19IN2O/c1-9-4-5-12(8-13(9)15)14(18)17-7-6-16-10(2)11(17)3/h4-5,8,10-11,16H,6-7H2,1-3H3
InChIKeyCKDQQSFSYGJPBA-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.42
Rot. Bonds1

About (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone

(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone (PubChem CID 120570666) has the molecular formula C14H19IN2O and a molecular weight of 358.22 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
PubChem CID120570666
Molecular FormulaC14H19IN2O
Molecular Weight358.22 g/mol
Exact Mass358.05
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCNC(C)C2C)cc1I
InChIInChI=1S/C14H19IN2O/c1-9-4-5-12(8-13(9)15)14(18)17-7-6-16-10(2)11(17)3/h4-5,8,10-11,16H,6-7H2,1-3H3
InChIKeyCKDQQSFSYGJPBA-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)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-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
1-benzothiophen-5-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571458
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
[3-(dimethylamino)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 82302377
(2,3-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 120569604
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
(3,5-dimethylfuran-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570950
3-(2,3-dimethylpiperazine-1-carbonyl)-N-methylbenzamide;hydrochloride
CID 120569899

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone (CID 120570666) is (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCNC(C)C2C)cc1I.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone?
The InChIKey is CKDQQSFSYGJPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O/c1-9-4-5-12(8-13(9)15)14(18)17-7-6-16-10(2)11(17)3/h4-5,8,10-11,16H,6-7H2,1-3H3.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone?
(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone has a molecular weight of 358.22 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone is sourced from PubChem (CID 120570666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).