1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H25Cl2IN2O — CID 171293298

IUPAC1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Ic1ccccc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23IN2O.2ClH/c17-15-4-2-1-3-14(15)16(13-5-11-20-12-6-13)19-9-7-18-8-10-19;;/h1-4,13,16,18H,5-12H2;2*1H/t16-;;/m1../s1
InChIKeyMMGROUIXIHVNCQ-GGMCWBHBSA-N
MW459.20 g/mol
LogP3.51
Rot. Bonds3

About 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171293298) has the molecular formula C16H25Cl2IN2O and a molecular weight of 459.20 g/mol. Its IUPAC name is 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171293298
Molecular FormulaC16H25Cl2IN2O
Molecular Weight459.20 g/mol
Exact Mass458.04
IUPAC Name1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Ic1ccccc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23IN2O.2ClH/c17-15-4-2-1-3-14(15)16(13-5-11-20-12-6-13)19-9-7-18-8-10-19;;/h1-4,13,16,18H,5-12H2;2*1H/t16-;;/m1../s1
InChIKeyMMGROUIXIHVNCQ-GGMCWBHBSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
1-[(R)-(4-methylnaphthalen-1-yl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171292440
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171283412
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
1-methyl-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]indole
CID 171291370
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171293298) is 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.Ic1ccccc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is MMGROUIXIHVNCQ-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H23IN2O.2ClH/c17-15-4-2-1-3-14(15)16(13-5-11-20-12-6-13)19-9-7-18-8-10-19;;/h1-4,13,16,18H,5-12H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 459.20 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171293298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).