(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C17H18IN3O — CID 19572564

IUPAC(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18IN3O/c18-16-6-2-1-5-15(16)17(22)21-10-8-20(9-11-21)13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2
InChIKeyHKMCIMRNZURBST-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.64
Rot. Bonds3

About (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572564) has the molecular formula C17H18IN3O and a molecular weight of 407.26 g/mol. Its IUPAC name is (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572564
Molecular FormulaC17H18IN3O
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H18IN3O/c18-16-6-2-1-5-15(16)17(22)21-10-8-20(9-11-21)13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2
InChIKeyHKMCIMRNZURBST-UHFFFAOYSA-N
XLogP2.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[2-(tetrazolidin-5-yl)phenyl]methanone
CID 133108283
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
(8-hydroxyquinolin-7-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 167791873
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572564) is (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccccc1I)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is HKMCIMRNZURBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O/c18-16-6-2-1-5-15(16)17(22)21-10-8-20(9-11-21)13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2.
What are the key properties of (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 407.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).