5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

C30H33BrN4O3 — CID 66638194

IUPAC5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CCO)CC3)cc2)cc1
InChIInChI=1S/C30H33BrN4O3/c1-21-2-4-23(5-3-21)19-32-34-30(38)27-18-26(31)10-11-28(27)33-29(37)25-8-6-24(7-9-25)20-35-15-12-22(13-16-35)14-17-36/h2-11,18-19,22,36H,12-17,20H2,1H3,(H,33,37)(H,34,38)
InChIKeyCHCZYCMXSGFCMY-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.37
Rot. Bonds9

About 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 66638194) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
PubChem CID66638194
Molecular FormulaC30H33BrN4O3
Molecular Weight577.52 g/mol
Exact Mass576.17
IUPAC Name5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CCO)CC3)cc2)cc1
InChIInChI=1S/C30H33BrN4O3/c1-21-2-4-23(5-3-21)19-32-34-30(38)27-18-26(31)10-11-28(27)33-29(37)25-8-6-24(7-9-25)20-35-15-12-22(13-16-35)14-17-36/h2-11,18-19,22,36H,12-17,20H2,1H3,(H,33,37)(H,34,38)
InChIKeyCHCZYCMXSGFCMY-UHFFFAOYSA-N
XLogP5.37
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107901
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107764
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-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
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-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107696
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (CID 66638194) is 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CCO)CC3)cc2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is CHCZYCMXSGFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-21-2-4-23(5-3-21)19-32-34-30(38)27-18-26(31)10-11-28(27)33-29(37)25-8-6-24(7-9-25)20-35-15-12-22(13-16-35)14-17-36/h2-11,18-19,22,36H,12-17,20H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 577.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66638194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).