2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

C20H28N4O5 — CID 70820244

IUPAC2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Nc2ccc(NCCN(CCO)CCO)cc2)C(=O)C=C1NCCO
InChIInChI=1S/C20H28N4O5/c25-10-6-22-17-13-20(29)18(14-19(17)28)23-16-3-1-15(2-4-16)21-5-7-24(8-11-26)9-12-27/h1-4,13-14,21-23,25-27H,5-12H2
InChIKeySOHKJKQYQGKJFX-UHFFFAOYSA-N
MW404.47 g/mol
LogP-0.70
Rot. Bonds13

About 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70820244) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID70820244
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Nc2ccc(NCCN(CCO)CCO)cc2)C(=O)C=C1NCCO
InChIInChI=1S/C20H28N4O5/c25-10-6-22-17-13-20(29)18(14-19(17)28)23-16-3-1-15(2-4-16)21-5-7-24(8-11-26)9-12-27/h1-4,13-14,21-23,25-27H,5-12H2
InChIKeySOHKJKQYQGKJFX-UHFFFAOYSA-N
XLogP-0.70
TPSA134.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal
CID 163516894
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
6-[2-[bis(2-hydroxyethyl)amino]ethylamino]-2,3-bis(furan-2-yl)quinoxaline-5,8-dione
CID 158438350
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
CID 70820291
2-(4-amino-2,5-dimethylanilino)-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 23467529
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
3-[N-(2-hydroxyethyl)-4-(2-hydroxyethylamino)anilino]propan-1-ol
CID 140636475
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 70820257
6-(2-hydroxyethylamino)isoquinoline-5,8-dione
CID 45093493
2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
CID 123980167
2-anilinoacetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 130383963
2-anilinoethanol;1,3-dihydroxypropan-2-one
CID 67927731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (CID 70820244) is 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(Nc2ccc(NCCN(CCO)CCO)cc2)C(=O)C=C1NCCO.
What is the InChIKey of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SOHKJKQYQGKJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c25-10-6-22-17-13-20(29)18(14-19(17)28)23-16-3-1-15(2-4-16)21-5-7-24(8-11-26)9-12-27/h1-4,13-14,21-23,25-27H,5-12H2.
What are the key properties of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 404.47 g/mol, XLogP of -0.70, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70820244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).