(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

C12H14ClIN2O — CID 103866778

IUPAC(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyGXBWVEFENQPKDZ-QMMMGPOBSA-N
MW364.61 g/mol
LogP2.38
Rot. Bonds1

About (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 103866778) has the molecular formula C12H14ClIN2O and a molecular weight of 364.61 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID103866778
Molecular FormulaC12H14ClIN2O
Molecular Weight364.61 g/mol
Exact Mass363.98
IUPAC Name(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyGXBWVEFENQPKDZ-QMMMGPOBSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-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-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103209579
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 103866778) is (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is GXBWVEFENQPKDZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClIN2O/c1-8-7-15-4-5-16(8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 364.61 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 103866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).