5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide

C29H34BrN5O2 — CID 23107642

IUPAC5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
SMILESCCN(CC)CCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)cc1
InChIInChI=1S/C29H34BrN5O2/c1-4-35(5-2)16-15-31-19-22-9-11-24(12-10-22)28(36)33-27-14-13-25(30)18-26(27)29(37)34-32-20-23-8-6-7-21(3)17-23/h6-14,17-18,20,31H,4-5,15-16,19H2,1-3H3,(H,33,36)(H,34,37)/b32-20+
InChIKeyPLVDEDFENZZUDJ-UZWMFBFFSA-N
MW564.53 g/mol
LogP5.21
Rot. Bonds12

About 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide (PubChem CID 23107642) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
PubChem CID23107642
Molecular FormulaC29H34BrN5O2
Molecular Weight564.53 g/mol
Exact Mass563.19
IUPAC Name5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
SMILESCCN(CC)CCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)cc1
InChIInChI=1S/C29H34BrN5O2/c1-4-35(5-2)16-15-31-19-22-9-11-24(12-10-22)28(36)33-27-14-13-25(30)18-26(27)29(37)34-32-20-23-8-6-7-21(3)17-23/h6-14,17-18,20,31H,4-5,15-16,19H2,1-3H3,(H,33,36)(H,34,37)/b32-20+
InChIKeyPLVDEDFENZZUDJ-UZWMFBFFSA-N
XLogP5.21
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108099
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107445
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
CID 66638679
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
5-bromo-N-[(3-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide (CID 23107642) is 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide is CCN(CC)CCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(C)c2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
The InChIKey is PLVDEDFENZZUDJ-UZWMFBFFSA-N. The full InChI is InChI=1S/C29H34BrN5O2/c1-4-35(5-2)16-15-31-19-22-9-11-24(12-10-22)28(36)33-27-14-13-25(30)18-26(27)29(37)34-32-20-23-8-6-7-21(3)17-23/h6-14,17-18,20,31H,4-5,15-16,19H2,1-3H3,(H,33,36)(H,34,37)/b32-20+.
What are the key properties of 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide has a molecular weight of 564.53 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).