N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide

C28H53IN8O2 — CID 155031447

IUPACN-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide
SMILESCN1CCN(CCC2CCN(CC(=O)NCCN3CCN(CC4CCN(CC(=O)NI)CC4)CC3)CC2)CC1
InChIInChI=1S/C28H53IN8O2/c1-32-14-16-33(17-15-32)8-2-25-3-9-35(10-4-25)23-27(38)30-7-13-34-18-20-37(21-19-34)22-26-5-11-36(12-6-26)24-28(39)31-29/h25-26H,2-24H2,1H3,(H,30,38)(H,31,39)
InChIKeyDKEYSSAOYFZYAU-UHFFFAOYSA-N
MW660.69 g/mol
LogP0.25
Rot. Bonds12

About N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide

N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide (PubChem CID 155031447) has the molecular formula C28H53IN8O2 and a molecular weight of 660.69 g/mol. Its IUPAC name is N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide
PubChem CID155031447
Molecular FormulaC28H53IN8O2
Molecular Weight660.69 g/mol
Exact Mass660.33
IUPAC NameN-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide
SMILESCN1CCN(CCC2CCN(CC(=O)NCCN3CCN(CC4CCN(CC(=O)NI)CC4)CC3)CC2)CC1
InChIInChI=1S/C28H53IN8O2/c1-32-14-16-33(17-15-32)8-2-25-3-9-35(10-4-25)23-27(38)30-7-13-34-18-20-37(21-19-34)22-26-5-11-36(12-6-26)24-28(39)31-29/h25-26H,2-24H2,1H3,(H,30,38)(H,31,39)
InChIKeyDKEYSSAOYFZYAU-UHFFFAOYSA-N
XLogP0.25
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.69
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide (CID 155031447) is N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide is CN1CCN(CCC2CCN(CC(=O)NCCN3CCN(CC4CCN(CC(=O)NI)CC4)CC3)CC2)CC1.
What is the InChIKey of N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide?
The InChIKey is DKEYSSAOYFZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53IN8O2/c1-32-14-16-33(17-15-32)8-2-25-3-9-35(10-4-25)23-27(38)30-7-13-34-18-20-37(21-19-34)22-26-5-11-36(12-6-26)24-28(39)31-29/h25-26H,2-24H2,1H3,(H,30,38)(H,31,39).
What are the key properties of N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide?
N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide has a molecular weight of 660.69 g/mol, XLogP of 0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[1-[2-(iodoamino)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 155031447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).