4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride

C22H29Cl2N3O2 — CID 11247621

IUPAC4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H]2NC=N[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O2.2ClH/c26-19-8-4-17(5-9-19)21-22(24-16-23-21)18-6-10-20(11-7-18)27-15-14-25-12-2-1-3-13-25;;/h4-11,16,21-22,26H,1-3,12-15H2,(H,23,24);2*1H/t21-,22+;;/m0../s1
InChIKeyMJQQCVTZJWSOGK-VSIGASKDSA-N
MW438.40 g/mol
LogP4.51
Rot. Bonds6

About 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride

4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride (PubChem CID 11247621) has the molecular formula C22H29Cl2N3O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride
PubChem CID11247621
Molecular FormulaC22H29Cl2N3O2
Molecular Weight438.40 g/mol
Exact Mass437.16
IUPAC Name4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H]2NC=N[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O2.2ClH/c26-19-8-4-17(5-9-19)21-22(24-16-23-21)18-6-10-20(11-7-18)27-15-14-25-12-2-1-3-13-25;;/h4-11,16,21-22,26H,1-3,12-15H2,(H,23,24);2*1H/t21-,22+;;/m0../s1
InChIKeyMJQQCVTZJWSOGK-VSIGASKDSA-N
XLogP4.51
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
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4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
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CID 3030633
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CID 22865212
4-[4-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrazol-5-yl]phenol
CID 175208942
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
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1-[2-(4-phenylphenoxy)ethyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride?
The IUPAC name of 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride (CID 11247621) is 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride?
The canonical SMILES for 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride is Cl.Cl.Oc1ccc([C@@H]2NC=N[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride?
The InChIKey is MJQQCVTZJWSOGK-VSIGASKDSA-N. The full InChI is InChI=1S/C22H27N3O2.2ClH/c26-19-8-4-17(5-9-19)21-22(24-16-23-21)18-6-10-20(11-7-18)27-15-14-25-12-2-1-3-13-25;;/h4-11,16,21-22,26H,1-3,12-15H2,(H,23,24);2*1H/t21-,22+;;/m0../s1.
What are the key properties of 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride?
4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride has a molecular weight of 438.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride is sourced from PubChem (CID 11247621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).