1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol

C23H25N3O4 — CID 46798078

IUPAC1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C23H25N3O4/c27-19(17-30-23-11-5-7-18-6-1-2-8-20(18)23)16-24-12-14-25(15-13-24)21-9-3-4-10-22(21)26(28)29/h1-11,19,27H,12-17H2
InChIKeyCCJRFJDJZPSGQN-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.31
Rot. Bonds7

About 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol

1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 46798078) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
PubChem CID46798078
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C23H25N3O4/c27-19(17-30-23-11-5-7-18-6-1-2-8-20(18)23)16-24-12-14-25(15-13-24)21-9-3-4-10-22(21)26(28)29/h1-11,19,27H,12-17H2
InChIKeyCCJRFJDJZPSGQN-UHFFFAOYSA-N
XLogP3.31
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.31
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

(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-[4-[2,4-bis(methoxymethoxy)phenyl]piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 150035036
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 78782768
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol (CID 46798078) is 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol is O=[N+]([O-])c1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.
What is the InChIKey of 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is CCJRFJDJZPSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-19(17-30-23-11-5-7-18-6-1-2-8-20(18)23)16-24-12-14-25(15-13-24)21-9-3-4-10-22(21)26(28)29/h1-11,19,27H,12-17H2.
What are the key properties of 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol?
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 407.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 46798078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).