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

C26H27ClN4O4 — CID 23108076

IUPAC5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN(C)CCO)cc2)c1
InChIInChI=1S/C26H27ClN4O4/c1-31(12-13-32)17-18-6-8-20(9-7-18)25(33)29-24-11-10-21(27)15-23(24)26(34)30-28-16-19-4-3-5-22(14-19)35-2/h3-11,14-16,32H,12-13,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16+
InChIKeyDKVUUOVVSWDBSN-LQKURTRISA-N
MW494.98 g/mol
LogP3.79
Rot. Bonds10

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

5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 23108076) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID23108076
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN(C)CCO)cc2)c1
InChIInChI=1S/C26H27ClN4O4/c1-31(12-13-32)17-18-6-8-20(9-7-18)25(33)29-24-11-10-21(27)15-23(24)26(34)30-28-16-19-4-3-5-22(14-19)35-2/h3-11,14-16,32H,12-13,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16+
InChIKeyDKVUUOVVSWDBSN-LQKURTRISA-N
XLogP3.79
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.79
H-Bond Donors ≤ 53
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-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 66637702
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
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
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
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
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6057561
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108099
5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (CID 23108076) is 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(/C=N/NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN(C)CCO)cc2)c1.
What is the InChIKey of 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is DKVUUOVVSWDBSN-LQKURTRISA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-31(12-13-32)17-18-6-8-20(9-7-18)25(33)29-24-11-10-21(27)15-23(24)26(34)30-28-16-19-4-3-5-22(14-19)35-2/h3-11,14-16,32H,12-13,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16+.
What are the key properties of 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 494.98 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23108076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).