N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide

C20H32N4O4 — CID 87532642

IUPACN,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide
SMILES[O-][N+](CCO)(CCO)CCNc1ccc(NC2=CCC(NCCO)=CC2)cc1
InChIInChI=1S/C20H32N4O4/c25-14-10-22-18-3-7-20(8-4-18)23-19-5-1-17(2-6-19)21-9-11-24(28,12-15-26)13-16-27/h1-3,5-6,8,21-23,25-27H,4,7,9-16H2
InChIKeyAFLBBQJRNQIOLJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.95
Rot. Bonds13

About N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide

N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide (PubChem CID 87532642) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide
PubChem CID87532642
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC NameN,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide
SMILES[O-][N+](CCO)(CCO)CCNc1ccc(NC2=CCC(NCCO)=CC2)cc1
InChIInChI=1S/C20H32N4O4/c25-14-10-22-18-3-7-20(8-4-18)23-19-5-1-17(2-6-19)21-9-11-24(28,12-15-26)13-16-27/h1-3,5-6,8,21-23,25-27H,4,7,9-16H2
InChIKeyAFLBBQJRNQIOLJ-UHFFFAOYSA-N
XLogP0.95
TPSA119.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide (CID 87532642) is N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide is [O-][N+](CCO)(CCO)CCNc1ccc(NC2=CCC(NCCO)=CC2)cc1.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide?
The InChIKey is AFLBBQJRNQIOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c25-14-10-22-18-3-7-20(8-4-18)23-19-5-1-17(2-6-19)21-9-11-24(28,12-15-26)13-16-27/h1-3,5-6,8,21-23,25-27H,4,7,9-16H2.
What are the key properties of N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide?
N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide has a molecular weight of 392.50 g/mol, XLogP of 0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-2-[4-[[4-(2-hydroxyethylamino)cyclohexa-1,4-dien-1-yl]amino]anilino]ethanamine oxide is sourced from PubChem (CID 87532642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).