(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C15H21IN2O — CID 47039262

IUPAC(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCN(C(C)C)CC2)c1I
InChIInChI=1S/C15H21IN2O/c1-11(2)17-7-9-18(10-8-17)15(19)13-6-4-5-12(3)14(13)16/h4-6,11H,7-10H2,1-3H3
InChIKeyXNKPGEJCOOXNLJ-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.77
Rot. Bonds2

About (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 47039262) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID47039262
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCN(C(C)C)CC2)c1I
InChIInChI=1S/C15H21IN2O/c1-11(2)17-7-9-18(10-8-17)15(19)13-6-4-5-12(3)14(13)16/h4-6,11H,7-10H2,1-3H3
InChIKeyXNKPGEJCOOXNLJ-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 47039262) is (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cccc(C(=O)N2CCN(C(C)C)CC2)c1I.
What is the InChIKey of (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is XNKPGEJCOOXNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O/c1-11(2)17-7-9-18(10-8-17)15(19)13-6-4-5-12(3)14(13)16/h4-6,11H,7-10H2,1-3H3.
What are the key properties of (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 372.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 47039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).