N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide

C22H26IN3O2 — CID 70121769

IUPACN-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1
InChIInChI=1S/C22H26IN3O2/c1-15(27)24-19-7-2-3-8-20(19)25-9-11-26(12-10-25)21-14-17-16(13-22(21)28)5-4-6-18(17)23/h2-8,21-22,28H,9-14H2,1H3,(H,24,27)
InChIKeyHCVLUZROLDEHHP-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.90
Rot. Bonds3

About N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide

N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide (PubChem CID 70121769) has the molecular formula C22H26IN3O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
PubChem CID70121769
Molecular FormulaC22H26IN3O2
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC NameN-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1
InChIInChI=1S/C22H26IN3O2/c1-15(27)24-19-7-2-3-8-20(19)25-9-11-26(12-10-25)21-14-17-16(13-22(21)28)5-4-6-18(17)23/h2-8,21-22,28H,9-14H2,1H3,(H,24,27)
InChIKeyHCVLUZROLDEHHP-UHFFFAOYSA-N
XLogP2.90
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide (CID 70121769) is N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1ccccc1N1CCN(C2Cc3c(I)cccc3CC2O)CC1.
What is the InChIKey of N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is HCVLUZROLDEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O2/c1-15(27)24-19-7-2-3-8-20(19)25-9-11-26(12-10-25)21-14-17-16(13-22(21)28)5-4-6-18(17)23/h2-8,21-22,28H,9-14H2,1H3,(H,24,27).
What are the key properties of N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide?
N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 491.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 70121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).