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

C28H32ClN3O2 — CID 139652531

IUPAC1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
SMILESCC1CN(Cc2ccc(Cl)cc2)CCN1CC(O)CON=C1CCc2c1ccc1ccccc21
InChIInChI=1S/C28H32ClN3O2/c1-20-16-31(17-21-6-9-23(29)10-7-21)14-15-32(20)18-24(33)19-34-30-28-13-12-26-25-5-3-2-4-22(25)8-11-27(26)28/h2-11,20,24,33H,12-19H2,1H3
InChIKeyZVMBRCHNHHBJQI-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.73
Rot. Bonds7

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

1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol (PubChem CID 139652531) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
PubChem CID139652531
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
SMILESCC1CN(Cc2ccc(Cl)cc2)CCN1CC(O)CON=C1CCc2c1ccc1ccccc21
InChIInChI=1S/C28H32ClN3O2/c1-20-16-31(17-21-6-9-23(29)10-7-21)14-15-32(20)18-24(33)19-34-30-28-13-12-26-25-5-3-2-4-22(25)8-11-27(26)28/h2-11,20,24,33H,12-19H2,1H3
InChIKeyZVMBRCHNHHBJQI-UHFFFAOYSA-N
XLogP4.73
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.73
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)piperazin-1-yl]-3-[(E)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxypropan-2-ol
CID 19917234
1-(tert-butylamino)-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
CID 139652527
1-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpiperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 43001374
(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
CID 30738286
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol
CID 12919207
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 58328832
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 44589186
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol (CID 139652531) is 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol is CC1CN(Cc2ccc(Cl)cc2)CCN1CC(O)CON=C1CCc2c1ccc1ccccc21.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol?
The InChIKey is ZVMBRCHNHHBJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-20-16-31(17-21-6-9-23(29)10-7-21)14-15-32(20)18-24(33)19-34-30-28-13-12-26-25-5-3-2-4-22(25)8-11-27(26)28/h2-11,20,24,33H,12-19H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol?
1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol has a molecular weight of 478.04 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol is sourced from PubChem (CID 139652531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).