1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C22H29N3O3 — CID 57184102

IUPAC1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(CC(O)CONC2=CCc3c2ccc2ccccc32)CC1
InChIInChI=1S/C22H29N3O3/c26-14-13-24-9-11-25(12-10-24)15-18(27)16-28-23-22-8-7-20-19-4-2-1-3-17(19)5-6-21(20)22/h1-6,8,18,23,26-27H,7,9-16H2
InChIKeyPHYQYOVCFIYHHP-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.23
Rot. Bonds8

About 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 57184102) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID57184102
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(CC(O)CONC2=CCc3c2ccc2ccccc32)CC1
InChIInChI=1S/C22H29N3O3/c26-14-13-24-9-11-25(12-10-24)15-18(27)16-28-23-22-8-7-20-19-4-2-1-3-17(19)5-6-21(20)22/h1-6,8,18,23,26-27H,7,9-16H2
InChIKeyPHYQYOVCFIYHHP-UHFFFAOYSA-N
XLogP1.23
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 57184102) is 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(CC(O)CONC2=CCc3c2ccc2ccccc32)CC1.
What is the InChIKey of 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PHYQYOVCFIYHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-14-13-24-9-11-25(12-10-24)15-18(27)16-28-23-22-8-7-20-19-4-2-1-3-17(19)5-6-21(20)22/h1-6,8,18,23,26-27H,7,9-16H2.
What are the key properties of 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 383.49 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-cyclopenta[a]naphthalen-3-ylamino)oxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 57184102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).