1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol

C26H28ClN3O2 — CID 19917234

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol
SMILESOC(CO/N=C1\CCc2c1ccc1ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O2/c27-20-6-8-21(9-7-20)30-15-13-29(14-16-30)17-22(31)18-32-28-26-12-11-24-23-4-2-1-3-19(23)5-10-25(24)26/h1-10,22,31H,11-18H2/b28-26+
InChIKeyMVCWVJSDCVSSPJ-BYCLXTJYSA-N
MW449.98 g/mol
LogP4.34
Rot. Bonds6

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol (PubChem CID 19917234) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol
PubChem CID19917234
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol
SMILESOC(CO/N=C1\CCc2c1ccc1ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O2/c27-20-6-8-21(9-7-20)30-15-13-29(14-16-30)17-22(31)18-32-28-26-12-11-24-23-4-2-1-3-19(23)5-10-25(24)26/h1-10,22,31H,11-18H2/b28-26+
InChIKeyMVCWVJSDCVSSPJ-BYCLXTJYSA-N
XLogP4.34
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
CID 139652531
1-(tert-butylamino)-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
CID 139652527
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2R)-1-carbazol-9-yl-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 1109966
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 3681676
1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 16798753
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol (CID 19917234) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol is OC(CO/N=C1\CCc2c1ccc1ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol?
The InChIKey is MVCWVJSDCVSSPJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-20-6-8-21(9-7-20)30-15-13-29(14-16-30)17-22(31)18-32-28-26-12-11-24-23-4-2-1-3-19(23)5-10-25(24)26/h1-10,22,31H,11-18H2/b28-26+.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol has a molecular weight of 449.98 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol is sourced from PubChem (CID 19917234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).