4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide

C25H27IN4O2 — CID 4658

IUPAC4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIInChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
InChIKeyDHMLNZRDVQLQBB-UHFFFAOYSA-N
MW542.42 g/mol
LogP4.16
Rot. Bonds7

About 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide

4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide (PubChem CID 4658) has the molecular formula C25H27IN4O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
PubChem CID4658
Molecular FormulaC25H27IN4O2
Molecular Weight542.42 g/mol
Exact Mass542.12
IUPAC Name4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIInChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
InChIKeyDHMLNZRDVQLQBB-UHFFFAOYSA-N
XLogP4.16
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide (CID 4658) is 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide is COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1.
What is the InChIKey of 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The InChIKey is DHMLNZRDVQLQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3.
What are the key properties of 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide has a molecular weight of 542.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 4658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).