2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate

C29H36N6O4 — CID 142226495

IUPAC2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1
InChIInChI=1S/C29H36N6O4/c1-22(2)29(38)39-21-18-34(3)27-12-8-25(9-13-27)32-30-23-4-6-24(7-5-23)31-33-26-10-14-28(15-11-26)35(16-19-36)17-20-37/h4-15,22,36-37H,16-21H2,1-3H3/b32-30+,33-31+
InChIKeyFRQUCIJSGHFOJQ-RRPBDJRISA-N
MW532.65 g/mol
LogP5.94
Rot. Bonds14

About 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate

2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate (PubChem CID 142226495) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
PubChem CID142226495
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1
InChIInChI=1S/C29H36N6O4/c1-22(2)29(38)39-21-18-34(3)27-12-8-25(9-13-27)32-30-23-4-6-24(7-5-23)31-33-26-10-14-28(15-11-26)35(16-19-36)17-20-37/h4-15,22,36-37H,16-21H2,1-3H3/b32-30+,33-31+
InChIKeyFRQUCIJSGHFOJQ-RRPBDJRISA-N
XLogP5.94
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[N-(2-hydroxyethyl)-4-[[4-(prop-2-enoylamino)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 130465056
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[N-methyl-4-[[3-(methylcarbamoyl)-4-oxonaphthalen-1-ylidene]amino]anilino]ethyl 2-methylpropanoate
CID 143490823
2-[2-[2-[2-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethanol
CID 122208894
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate (CID 142226495) is 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate is CC(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate?
The InChIKey is FRQUCIJSGHFOJQ-RRPBDJRISA-N. The full InChI is InChI=1S/C29H36N6O4/c1-22(2)29(38)39-21-18-34(3)27-12-8-25(9-13-27)32-30-23-4-6-24(7-5-23)31-33-26-10-14-28(15-11-26)35(16-19-36)17-20-37/h4-15,22,36-37H,16-21H2,1-3H3/b32-30+,33-31+.
What are the key properties of 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate?
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate has a molecular weight of 532.65 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate is sourced from PubChem (CID 142226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).