1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C17H22N4O4 — CID 111543563

IUPAC1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCCC(c3ncc[nH]3)C2)c1
InChIInChI=1S/C17H22N4O4/c22-15(12-25-16-5-1-4-14(9-16)21(23)24)11-20-8-2-3-13(10-20)17-18-6-7-19-17/h1,4-7,9,13,15,22H,2-3,8,10-12H2,(H,18,19)
InChIKeyVNQSYZVAIYXKJT-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.94
Rot. Bonds7

About 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 111543563) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID111543563
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCCC(c3ncc[nH]3)C2)c1
InChIInChI=1S/C17H22N4O4/c22-15(12-25-16-5-1-4-14(9-16)21(23)24)11-20-8-2-3-13(10-20)17-18-6-7-19-17/h1,4-7,9,13,15,22H,2-3,8,10-12H2,(H,18,19)
InChIKeyVNQSYZVAIYXKJT-UHFFFAOYSA-N
XLogP1.94
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 111543563) is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CN2CCCC(c3ncc[nH]3)C2)c1.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is VNQSYZVAIYXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-15(12-25-16-5-1-4-14(9-16)21(23)24)11-20-8-2-3-13(10-20)17-18-6-7-19-17/h1,4-7,9,13,15,22H,2-3,8,10-12H2,(H,18,19).
What are the key properties of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 346.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 111543563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).