1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol

C31H37N3O3 — CID 54119037

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol
SMILESCON=C1CCc2c(cccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C31H37N3O3/c1-36-32-27-15-16-29-26(21-27)13-8-14-30(29)37-23-28(35)22-33-17-19-34(20-18-33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,28,31,35H,15-23H2,1H3
InChIKeyNMIOUNHILWXAAU-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.32
Rot. Bonds9

About 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol (PubChem CID 54119037) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol
PubChem CID54119037
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol
SMILESCON=C1CCc2c(cccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C31H37N3O3/c1-36-32-27-15-16-29-26(21-27)13-8-14-30(29)37-23-28(35)22-33-17-19-34(20-18-33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,28,31,35H,15-23H2,1H3
InChIKeyNMIOUNHILWXAAU-UHFFFAOYSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
1-(2,3-dihydro-1H-inden-4-yloxy)-3-morpholin-4-ylpropan-2-ol
CID 3051477

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol (CID 54119037) is 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol is CON=C1CCc2c(cccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol?
The InChIKey is NMIOUNHILWXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-36-32-27-15-16-29-26(21-27)13-8-14-30(29)37-23-28(35)22-33-17-19-34(20-18-33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,28,31,35H,15-23H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol has a molecular weight of 499.66 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-methoxyimino-7,8-dihydro-5H-naphthalen-1-yl)oxy]propan-2-ol is sourced from PubChem (CID 54119037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).