1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol

C18H27N3O4 — CID 75830033

IUPAC1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O4/c22-17(14-25-18-5-3-4-16(12-18)21(23)24)13-19-10-6-15(7-11-19)20-8-1-2-9-20/h3-5,12,15,17,22H,1-2,6-11,13-14H2
InChIKeyFYEGOLLMRITGEP-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.89
Rot. Bonds7

About 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol

1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 75830033) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
PubChem CID75830033
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O4/c22-17(14-25-18-5-3-4-16(12-18)21(23)24)13-19-10-6-15(7-11-19)20-8-1-2-9-20/h3-5,12,15,17,22H,1-2,6-11,13-14H2
InChIKeyFYEGOLLMRITGEP-UHFFFAOYSA-N
XLogP1.89
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
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
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
CID 87014382
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 111543563
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (CID 75830033) is 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is FYEGOLLMRITGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c22-17(14-25-18-5-3-4-16(12-18)21(23)24)13-19-10-6-15(7-11-19)20-8-1-2-9-20/h3-5,12,15,17,22H,1-2,6-11,13-14H2.
What are the key properties of 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 349.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 75830033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).