ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium

C22H32N5O2+ — CID 143820296

IUPACethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CCCNc1ccc(Nc2cc(C)c(O)cc2NCCO)cc1
InChIInChI=1S/C22H31N5O2/c1-4-27(16-23-3)12-5-10-24-18-6-8-19(9-7-18)26-21-14-17(2)22(29)15-20(21)25-11-13-28/h4,6-9,14-16,24-26,28-29H,1,5,10-13H2,2-3H3/p+1
InChIKeyBPEOWUQLDORBKB-UHFFFAOYSA-O
MW398.53 g/mol
LogP3.05
Rot. Bonds12

About ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium

ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium (PubChem CID 143820296) has the molecular formula C22H32N5O2+ and a molecular weight of 398.53 g/mol. Its IUPAC name is ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium.

Molecular Properties

Compound Nameethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium
PubChem CID143820296
Molecular FormulaC22H32N5O2+
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Nameethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CCCNc1ccc(Nc2cc(C)c(O)cc2NCCO)cc1
InChIInChI=1S/C22H31N5O2/c1-4-27(16-23-3)12-5-10-24-18-6-8-19(9-7-18)26-21-14-17(2)22(29)15-20(21)25-11-13-28/h4,6-9,14-16,24-26,28-29H,1,5,10-13H2,2-3H3/p+1
InChIKeyBPEOWUQLDORBKB-UHFFFAOYSA-O
XLogP3.05
TPSA91.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyethylamino)-2-methylphenol;hydrochloride
CID 172550087
4-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]anilino]-5-(2-hydroxyethylamino)-2-methylphenol
CID 87626568
2-[4-[2-(iodoamino)-4-methoxyanilino]anilino]ethanol
CID 89423769
3-(2-methylanilino)propan-1-ol
CID 18005925
2,5-dimethyl-4-(pentylamino)phenol
CID 106953723
5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
2-(2-hydroxyethylamino)-6-methylphenol
CID 68893139
2-(4-prop-2-enylsulfanylanilino)ethanol
CID 70456918
3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium
CID 143820250
2-amino-3-(2-hydroxyethyl)-6-methylphenol;5-(2-hydroxyethylamino)-2-methylphenol
CID 161456445
2-(4-benzylanilino)ethanol
CID 91561467
[2-[4-(dimethylamino)anilino]-5-hydroxy-4-methylphenyl]urea
CID 23341695

Frequently Asked Questions

What is the IUPAC name of ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium?
The IUPAC name of ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium (CID 143820296) is ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium.
What is the SMILES notation for ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium?
The canonical SMILES for ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium is C=C/[N+](=C\NC)CCCNc1ccc(Nc2cc(C)c(O)cc2NCCO)cc1.
What is the InChIKey of ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium?
The InChIKey is BPEOWUQLDORBKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N5O2/c1-4-27(16-23-3)12-5-10-24-18-6-8-19(9-7-18)26-21-14-17(2)22(29)15-20(21)25-11-13-28/h4,6-9,14-16,24-26,28-29H,1,5,10-13H2,2-3H3/p+1.
What are the key properties of ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium?
ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium has a molecular weight of 398.53 g/mol, XLogP of 3.05, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[3-[4-[4-hydroxy-2-(2-hydroxyethylamino)-5-methylanilino]anilino]propyl]-(methylaminomethylidene)azanium is sourced from PubChem (CID 143820296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).