2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide

C27H25Cl2F3N4O4 — CID 23107462

IUPAC2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN(CCO)CCO)c1
InChIInChI=1S/C27H25Cl2F3N4O4/c28-20-5-7-24(34-25(39)19-3-1-2-18(12-19)16-36(8-10-37)9-11-38)21(14-20)26(40)35-33-15-17-4-6-23(29)22(13-17)27(30,31)32/h1-7,12-15,37-38H,8-11,16H2,(H,34,39)(H,35,40)/b33-15+
InChIKeyXSNRAHOYMYISHR-ROPCREHHSA-N
MW597.42 g/mol
LogP4.82
Rot. Bonds11

About 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide

2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 23107462) has the molecular formula C27H25Cl2F3N4O4 and a molecular weight of 597.42 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID23107462
Molecular FormulaC27H25Cl2F3N4O4
Molecular Weight597.42 g/mol
Exact Mass596.12
IUPAC Name2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN(CCO)CCO)c1
InChIInChI=1S/C27H25Cl2F3N4O4/c28-20-5-7-24(34-25(39)19-3-1-2-18(12-19)16-36(8-10-37)9-11-38)21(14-20)26(40)35-33-15-17-4-6-23(29)22(13-17)27(30,31)32/h1-7,12-15,37-38H,8-11,16H2,(H,34,39)(H,35,40)/b33-15+
InChIKeyXSNRAHOYMYISHR-ROPCREHHSA-N
XLogP4.82
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.42
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide 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

5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638189
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 66638639
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
CID 66640502
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 66637702
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 23107462) is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide is O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN(CCO)CCO)c1.
What is the InChIKey of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is XSNRAHOYMYISHR-ROPCREHHSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O4/c28-20-5-7-24(34-25(39)19-3-1-2-18(12-19)16-36(8-10-37)9-11-38)21(14-20)26(40)35-33-15-17-4-6-23(29)22(13-17)27(30,31)32/h1-7,12-15,37-38H,8-11,16H2,(H,34,39)(H,35,40)/b33-15+.
What are the key properties of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 597.42 g/mol, XLogP of 4.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 23107462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).