2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile

C24H33N3O3+2 — CID 9322589

IUPAC2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](C[C@@H](O)COc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-19-3-8-24(29-2)21(15-19)16-26-11-13-27(14-12-26)17-22(28)18-30-23-6-4-20(5-7-23)9-10-25/h3-8,15,22,28H,9,11-14,16-18H2,1-2H3/p+2/t22-/m1/s1
InChIKeyYWUARWOHNBOINK-JOCHJYFZSA-P
MW411.55 g/mol
LogP-0.21
Rot. Bonds9

About 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile

2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile (PubChem CID 9322589) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile
PubChem CID9322589
Molecular FormulaC24H33N3O3+2
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](C[C@@H](O)COc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-19-3-8-24(29-2)21(15-19)16-26-11-13-27(14-12-26)17-22(28)18-30-23-6-4-20(5-7-23)9-10-25/h3-8,15,22,28H,9,11-14,16-18H2,1-2H3/p+2/t22-/m1/s1
InChIKeyYWUARWOHNBOINK-JOCHJYFZSA-P
XLogP-0.21
TPSA71.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile with MolForge

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Related Compounds

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 9267513
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
CID 110181906
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181188
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997749
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile (CID 9322589) is 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile is COc1ccc(C)cc1C[NH+]1CC[NH+](C[C@@H](O)COc2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile?
The InChIKey is YWUARWOHNBOINK-JOCHJYFZSA-P. The full InChI is InChI=1S/C24H31N3O3/c1-19-3-8-24(29-2)21(15-19)16-26-11-13-27(14-12-26)17-22(28)18-30-23-6-4-20(5-7-23)9-10-25/h3-8,15,22,28H,9,11-14,16-18H2,1-2H3/p+2/t22-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile?
2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile has a molecular weight of 411.55 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxy-3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]acetonitrile is sourced from PubChem (CID 9322589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).