5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C29H32BrN5O4 — CID 23107775

IUPAC5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1
InChIInChI=1S/C29H32BrN5O4/c1-39-25-9-4-21(5-10-25)19-31-33-29(38)26-18-24(30)8-11-27(26)32-28(37)23-6-2-22(3-7-23)20-35-14-12-34(13-15-35)16-17-36/h2-11,18-19,36H,12-17,20H2,1H3,(H,32,37)(H,33,38)/b31-19+
InChIKeyLGLSOGACYYDKPM-ZCTHSVRISA-N
MW594.51 g/mol
LogP3.58
Rot. Bonds10

About 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 23107775) has the molecular formula C29H32BrN5O4 and a molecular weight of 594.51 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID23107775
Molecular FormulaC29H32BrN5O4
Molecular Weight594.51 g/mol
Exact Mass593.16
IUPAC Name5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1
InChIInChI=1S/C29H32BrN5O4/c1-39-25-9-4-21(5-10-25)19-31-33-29(38)26-18-24(30)8-11-27(26)32-28(37)23-6-2-22(3-7-23)20-35-14-12-34(13-15-35)16-17-36/h2-11,18-19,36H,12-17,20H2,1H3,(H,32,37)(H,33,38)/b31-19+
InChIKeyLGLSOGACYYDKPM-ZCTHSVRISA-N
XLogP3.58
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107764
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
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-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431
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-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 23107775) is 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is LGLSOGACYYDKPM-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H32BrN5O4/c1-39-25-9-4-21(5-10-25)19-31-33-29(38)26-18-24(30)8-11-27(26)32-28(37)23-6-2-22(3-7-23)20-35-14-12-34(13-15-35)16-17-36/h2-11,18-19,36H,12-17,20H2,1H3,(H,32,37)(H,33,38)/b31-19+.
What are the key properties of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 594.51 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).