(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

C16H17IN3O+ — CID 9048317

IUPAC(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C16H16IN3O/c17-14-3-1-2-13(12-14)16(21)20-10-8-19(9-11-20)15-4-6-18-7-5-15/h1-7,12H,8-11H2/p+1
InChIKeySIUVHNZIGGCIQY-UHFFFAOYSA-O
MW394.24 g/mol
LogP2.07
Rot. Bonds2

About (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (PubChem CID 9048317) has the molecular formula C16H17IN3O+ and a molecular weight of 394.24 g/mol. Its IUPAC name is (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
PubChem CID9048317
Molecular FormulaC16H17IN3O+
Molecular Weight394.24 g/mol
Exact Mass394.04
IUPAC Name(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C16H16IN3O/c17-14-3-1-2-13(12-14)16(21)20-10-8-19(9-11-20)15-4-6-18-7-5-15/h1-7,12H,8-11H2/p+1
InChIKeySIUVHNZIGGCIQY-UHFFFAOYSA-O
XLogP2.07
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26240000
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 46463806
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1392008
(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342185
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (CID 9048317) is (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is O=C(c1cccc(I)c1)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The InChIKey is SIUVHNZIGGCIQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16IN3O/c17-14-3-1-2-13(12-14)16(21)20-10-8-19(9-11-20)15-4-6-18-7-5-15/h1-7,12H,8-11H2/p+1.
What are the key properties of (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone has a molecular weight of 394.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).