4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol

C23H32N5O2+ — CID 87626568

IUPAC4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(Nc2cc(C)c(O)cc2NCCO)cc1
InChIInChI=1S/C23H31N5O2/c1-4-28(13-12-27-11-10-26(3)17-27)20-7-5-19(6-8-20)25-22-15-18(2)23(30)16-21(22)24-9-14-29/h5-8,10-11,15-17,24-25,29H,4,9,12-14H2,1-3H3/p+1
InChIKeyXAINMBFIXZBAQZ-UHFFFAOYSA-O
MW410.54 g/mol
LogP3.00
Rot. Bonds10

About 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol

4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol (PubChem CID 87626568) has the molecular formula C23H32N5O2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol.

Molecular Properties

Compound Name4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol
PubChem CID87626568
Molecular FormulaC23H32N5O2+
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(Nc2cc(C)c(O)cc2NCCO)cc1
InChIInChI=1S/C23H31N5O2/c1-4-28(13-12-27-11-10-26(3)17-27)20-7-5-19(6-8-20)25-22-15-18(2)23(30)16-21(22)24-9-14-29/h5-8,10-11,15-17,24-25,29H,4,9,12-14H2,1-3H3/p+1
InChIKeyXAINMBFIXZBAQZ-UHFFFAOYSA-O
XLogP3.00
TPSA76.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol with MolForge

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Related Compounds

5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
CID 87432848
5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
CID 158894185
4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 143820240
2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium
CID 143820296
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
3-chloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline
CID 87432930
2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 155329457
1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590376
4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol
CID 89451678

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol?
The IUPAC name of 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol (CID 87626568) is 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol.
What is the SMILES notation for 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol?
The canonical SMILES for 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol is CCN(CCn1cc[n+](C)c1)c1ccc(Nc2cc(C)c(O)cc2NCCO)cc1.
What is the InChIKey of 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol?
The InChIKey is XAINMBFIXZBAQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5O2/c1-4-28(13-12-27-11-10-26(3)17-27)20-7-5-19(6-8-20)25-22-15-18(2)23(30)16-21(22)24-9-14-29/h5-8,10-11,15-17,24-25,29H,4,9,12-14H2,1-3H3/p+1.
What are the key properties of 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol?
4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol has a molecular weight of 410.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol is sourced from PubChem (CID 87626568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).