1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol

C22H28N2O2 — CID 57022064

IUPAC1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol
SMILESOC(CNC1CCCCC1)CONC1=CCc2c1ccc1ccccc21
InChIInChI=1S/C22H28N2O2/c25-18(14-23-17-7-2-1-3-8-17)15-26-24-22-13-12-20-19-9-5-4-6-16(19)10-11-21(20)22/h4-6,9-11,13,17-18,23-25H,1-3,7-8,12,14-15H2
InChIKeySRNBASVGMGLEDS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.54
Rot. Bonds7

About 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol

1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol (PubChem CID 57022064) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol.

Molecular Properties

Compound Name1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol
PubChem CID57022064
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol
SMILESOC(CNC1CCCCC1)CONC1=CCc2c1ccc1ccccc21
InChIInChI=1S/C22H28N2O2/c25-18(14-23-17-7-2-1-3-8-17)15-26-24-22-13-12-20-19-9-5-4-6-16(19)10-11-21(20)22/h4-6,9-11,13,17-18,23-25H,1-3,7-8,12,14-15H2
InChIKeySRNBASVGMGLEDS-UHFFFAOYSA-N
XLogP3.54
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol?
The IUPAC name of 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol (CID 57022064) is 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol.
What is the SMILES notation for 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol?
The canonical SMILES for 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol is OC(CNC1CCCCC1)CONC1=CCc2c1ccc1ccccc21.
What is the InChIKey of 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol?
The InChIKey is SRNBASVGMGLEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-18(14-23-17-7-2-1-3-8-17)15-26-24-22-13-12-20-19-9-5-4-6-16(19)10-11-21(20)22/h4-6,9-11,13,17-18,23-25H,1-3,7-8,12,14-15H2.
What are the key properties of 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol?
1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol has a molecular weight of 352.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-3-(1H-cyclopenta[a]naphthalen-3-ylamino)oxypropan-2-ol is sourced from PubChem (CID 57022064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).