5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide

C26H27ClN4O4 — CID 66637702

IUPAC5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(O)c2)cc1
InChIInChI=1S/C26H27ClN4O4/c1-2-31(12-13-32)17-18-6-8-20(9-7-18)25(34)29-24-11-10-21(27)15-23(24)26(35)30-28-16-19-4-3-5-22(33)14-19/h3-11,14-16,32-33H,2,12-13,17H2,1H3,(H,29,34)(H,30,35)
InChIKeyNRHDTUPWUPXBQA-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.88
Rot. Bonds10

About 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide

5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 66637702) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
PubChem CID66637702
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
SMILESCCN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(O)c2)cc1
InChIInChI=1S/C26H27ClN4O4/c1-2-31(12-13-32)17-18-6-8-20(9-7-18)25(34)29-24-11-10-21(27)15-23(24)26(35)30-28-16-19-4-3-5-22(33)14-19/h3-11,14-16,32-33H,2,12-13,17H2,1H3,(H,29,34)(H,30,35)
InChIKeyNRHDTUPWUPXBQA-UHFFFAOYSA-N
XLogP3.88
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.88
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'}

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Related Compounds

5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108076
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
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
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
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
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide (CID 66637702) is 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide is CCN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(O)c2)cc1.
What is the InChIKey of 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is NRHDTUPWUPXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-2-31(12-13-32)17-18-6-8-20(9-7-18)25(34)29-24-11-10-21(27)15-23(24)26(35)30-28-16-19-4-3-5-22(33)14-19/h3-11,14-16,32-33H,2,12-13,17H2,1H3,(H,29,34)(H,30,35).
What are the key properties of 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide?
5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 494.98 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).