5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide

C29H32BrN5O3 — CID 23107761

IUPAC5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H32BrN5O3/c1-21-2-4-23(5-3-21)20-32-34-29(37)26-18-25(30)10-11-27(26)33-28(36)24-8-6-22(7-9-24)19-31-12-13-35-14-16-38-17-15-35/h2-11,18,20,31H,12-17,19H2,1H3,(H,33,36)(H,34,37)/b32-20+
InChIKeyFQPZEIMKKDAMLY-UZWMFBFFSA-N
MW578.51 g/mol
LogP4.20
Rot. Bonds10

About 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide (PubChem CID 23107761) has the molecular formula C29H32BrN5O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
PubChem CID23107761
Molecular FormulaC29H32BrN5O3
Molecular Weight578.51 g/mol
Exact Mass577.17
IUPAC Name5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H32BrN5O3/c1-21-2-4-23(5-3-21)20-32-34-29(37)26-18-25(30)10-11-27(26)33-28(36)24-8-6-22(7-9-24)19-31-12-13-35-14-16-38-17-15-35/h2-11,18,20,31H,12-17,19H2,1H3,(H,33,36)(H,34,37)/b32-20+
InChIKeyFQPZEIMKKDAMLY-UZWMFBFFSA-N
XLogP4.20
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107901
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638194
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 58712828
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide (CID 23107761) is 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCN3CCOCC3)cc2)cc1.
What is the InChIKey of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide?
The InChIKey is FQPZEIMKKDAMLY-UZWMFBFFSA-N. The full InChI is InChI=1S/C29H32BrN5O3/c1-21-2-4-23(5-3-21)20-32-34-29(37)26-18-25(30)10-11-27(26)33-28(36)24-8-6-22(7-9-24)19-31-12-13-35-14-16-38-17-15-35/h2-11,18,20,31H,12-17,19H2,1H3,(H,33,36)(H,34,37)/b32-20+.
What are the key properties of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide?
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide has a molecular weight of 578.51 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 23107761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).