1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol

C13H23N3O — CID 163468025

IUPAC1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)NC2C=CC=CC2)CC1
InChIInChI=1S/C13H23N3O/c1-15-7-9-16(10-8-15)11-13(17)14-12-5-3-2-4-6-12/h2-5,12-14,17H,6-11H2,1H3
InChIKeyBUGIKIFIYSVJHI-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.03
Rot. Bonds4

About 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol

1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 163468025) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol
PubChem CID163468025
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)NC2C=CC=CC2)CC1
InChIInChI=1S/C13H23N3O/c1-15-7-9-16(10-8-15)11-13(17)14-12-5-3-2-4-6-12/h2-5,12-14,17H,6-11H2,1H3
InChIKeyBUGIKIFIYSVJHI-UHFFFAOYSA-N
XLogP0.03
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol (CID 163468025) is 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol is CN1CCN(CC(O)NC2C=CC=CC2)CC1.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is BUGIKIFIYSVJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-15-7-9-16(10-8-15)11-13(17)14-12-5-3-2-4-6-12/h2-5,12-14,17H,6-11H2,1H3.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol?
1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 237.35 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylamino)-2-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 163468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).