(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol

C18H27N3O2 — CID 95978173

IUPAC(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(CCCc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C18H27N3O2/c1-14-12-20(10-11-21(14)13-15(2)22)9-5-8-18-19-16-6-3-4-7-17(16)23-18/h3-4,6-7,14-15,22H,5,8-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyRLBLIDKWVLZHFO-LSDHHAIUSA-N
MW317.43 g/mol
LogP2.15
Rot. Bonds6

About (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol

(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 95978173) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID95978173
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(CCCc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C18H27N3O2/c1-14-12-20(10-11-21(14)13-15(2)22)9-5-8-18-19-16-6-3-4-7-17(16)23-18/h3-4,6-7,14-15,22H,5,8-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyRLBLIDKWVLZHFO-LSDHHAIUSA-N
XLogP2.15
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 95978173) is (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(CCCc2nc3ccccc3o2)C[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is RLBLIDKWVLZHFO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-12-20(10-11-21(14)13-15(2)22)9-5-8-18-19-16-6-3-4-7-17(16)23-18/h3-4,6-7,14-15,22H,5,8-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 317.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 95978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).