N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide

C22H26IN3O2 — CID 70123093

IUPACN-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN([C@H]2Cc3cc(I)ccc3C[C@@H]2O)CC1
InChIInChI=1S/C22H26IN3O2/c1-15(27)24-19-4-2-3-5-20(19)25-8-10-26(11-9-25)21-13-17-12-18(23)7-6-16(17)14-22(21)28/h2-7,12,21-22,28H,8-11,13-14H2,1H3,(H,24,27)/t21-,22-/m0/s1
InChIKeyPMGVJOJNWAMPCH-VXKWHMMOSA-N
MW491.37 g/mol
LogP2.90
Rot. Bonds3

About N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide

N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide (PubChem CID 70123093) has the molecular formula C22H26IN3O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide
PubChem CID70123093
Molecular FormulaC22H26IN3O2
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC NameN-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN([C@H]2Cc3cc(I)ccc3C[C@@H]2O)CC1
InChIInChI=1S/C22H26IN3O2/c1-15(27)24-19-4-2-3-5-20(19)25-8-10-26(11-9-25)21-13-17-12-18(23)7-6-16(17)14-22(21)28/h2-7,12,21-22,28H,8-11,13-14H2,1H3,(H,24,27)/t21-,22-/m0/s1
InChIKeyPMGVJOJNWAMPCH-VXKWHMMOSA-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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Related Compounds

N-[2-[4-(3-hydroxy-8-iodo-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]phenyl]acetamide
CID 70121769
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 2976682
N-[2-[4-(aminomethyl)piperidin-1-yl]phenyl]acetamide
CID 68551320
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
3-iodo-N-(2-piperidin-1-ylphenyl)benzamide
CID 4501683
3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide
CID 86998079
3,5-dichloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 16557452
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70121675
1-(2-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50948586
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
1-[4-[2-(methylamino)phenyl]piperazin-1-yl]ethanone
CID 59454370

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide (CID 70123093) is N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1ccccc1N1CCN([C@H]2Cc3cc(I)ccc3C[C@@H]2O)CC1.
What is the InChIKey of N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is PMGVJOJNWAMPCH-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H26IN3O2/c1-15(27)24-19-4-2-3-5-20(19)25-8-10-26(11-9-25)21-13-17-12-18(23)7-6-16(17)14-22(21)28/h2-7,12,21-22,28H,8-11,13-14H2,1H3,(H,24,27)/t21-,22-/m0/s1.
What are the key properties of N-[2-[4-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide?
N-[2-[4-[(2S,3S)-3-hydroxy-7-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-[(2S,3S)-3-hydroxy-7-iodo-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 70123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).