2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol

C23H34N4O3 — CID 123974124

IUPAC2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2ccc(N(CCO)CCO)cc2C)C=C1OCCCCCC
InChIInChI=1S/C23H34N4O3/c1-3-4-5-6-13-30-23-16-22(19(24)15-20(23)25)26-21-8-7-18(14-17(21)2)27(9-11-28)10-12-29/h7-8,14,16,24-25,28-29H,3-6,9-13,15H2,1-2H3/b24-19+,25-20+,26-22+
InChIKeyTYIDUTQKSXMOMV-BBWORMKUSA-N
MW414.55 g/mol
LogP3.78
Rot. Bonds12

About 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol

2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (PubChem CID 123974124) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
PubChem CID123974124
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2ccc(N(CCO)CCO)cc2C)C=C1OCCCCCC
InChIInChI=1S/C23H34N4O3/c1-3-4-5-6-13-30-23-16-22(19(24)15-20(23)25)26-21-8-7-18(14-17(21)2)27(9-11-28)10-12-29/h7-8,14,16,24-25,28-29H,3-6,9-13,15H2,1-2H3/b24-19+,25-20+,26-22+
InChIKeyTYIDUTQKSXMOMV-BBWORMKUSA-N
XLogP3.78
TPSA112.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol 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-[(2-dodecylphenyl)diazenyl]-N-ethyl-3-methylanilino]ethanol
CID 18326918
2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 123638009
2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol
CID 123571359
2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one
CID 70623245
1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
CID 138503436
2-[4-[(2,5-difluorophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 4164065
N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide
CID 22957791
2-[N-decyl-4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]anilino]ethanol
CID 135225069
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 147985048
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide
CID 59685736

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (CID 123974124) is 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is [H]/N=C1\CC(=N\[H])/C(=N/c2ccc(N(CCO)CCO)cc2C)C=C1OCCCCCC.
What is the InChIKey of 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The InChIKey is TYIDUTQKSXMOMV-BBWORMKUSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-4-5-6-13-30-23-16-22(19(24)15-20(23)25)26-21-8-7-18(14-17(21)2)27(9-11-28)10-12-29/h7-8,14,16,24-25,28-29H,3-6,9-13,15H2,1-2H3/b24-19+,25-20+,26-22+.
What are the key properties of 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol has a molecular weight of 414.55 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is sourced from PubChem (CID 123974124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).