(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol

C18H26N4O — CID 98768736

IUPAC(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]1C
InChIInChI=1S/C18H26N4O/c1-15-11-20(9-10-21(15)12-16(2)23)13-17-3-5-18(6-4-17)22-8-7-19-14-22/h3-8,14-16,23H,9-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyHSIHCRXTKHQJMH-HOTGVXAUSA-N
MW314.43 g/mol
LogP1.76
Rot. Bonds5

About (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol

(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 98768736) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID98768736
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]1C
InChIInChI=1S/C18H26N4O/c1-15-11-20(9-10-21(15)12-16(2)23)13-17-3-5-18(6-4-17)22-8-7-19-14-22/h3-8,14-16,23H,9-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyHSIHCRXTKHQJMH-HOTGVXAUSA-N
XLogP1.76
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 98768736) is (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is HSIHCRXTKHQJMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N4O/c1-15-11-20(9-10-21(15)12-16(2)23)13-17-3-5-18(6-4-17)22-8-7-19-14-22/h3-8,14-16,23H,9-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 314.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98768736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).