(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone

C13H17IN2O2 — CID 119576725

IUPAC(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCNC(C)C2)c(I)c1
InChIInChI=1S/C13H17IN2O2/c1-9-8-16(6-5-15-9)13(17)11-4-3-10(18-2)7-12(11)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyULSZESWBJRNXLK-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.73
Rot. Bonds2

About (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone

(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 119576725) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID119576725
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCNC(C)C2)c(I)c1
InChIInChI=1S/C13H17IN2O2/c1-9-8-16(6-5-15-9)13(17)11-4-3-10(18-2)7-12(11)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyULSZESWBJRNXLK-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.73
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

(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
CID 120659181
(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426724
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
[2-(3-methoxyanilino)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576643
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
CID 119517181
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
[5-(4-methoxyphenyl)-3-pyridinyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620498

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone (CID 119576725) is (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCNC(C)C2)c(I)c1.
What is the InChIKey of (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is ULSZESWBJRNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-9-8-16(6-5-15-9)13(17)11-4-3-10(18-2)7-12(11)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 360.20 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119576725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).