5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide

C21H25ClIN3O — CID 55743560

IUPAC5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2I)CC1
InChIInChI=1S/C21H25ClIN3O/c1-2-25-9-11-26(12-10-25)15-17-6-4-3-5-16(17)14-24-21(27)19-13-18(22)7-8-20(19)23/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27)
InChIKeyIDTPLZZBXCYYQC-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.01
Rot. Bonds6

About 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide

5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide (PubChem CID 55743560) has the molecular formula C21H25ClIN3O and a molecular weight of 497.81 g/mol. Its IUPAC name is 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide.

Molecular Properties

Compound Name5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide
PubChem CID55743560
Molecular FormulaC21H25ClIN3O
Molecular Weight497.81 g/mol
Exact Mass497.07
IUPAC Name5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2I)CC1
InChIInChI=1S/C21H25ClIN3O/c1-2-25-9-11-26(12-10-25)15-17-6-4-3-5-16(17)14-24-21(27)19-13-18(22)7-8-20(19)23/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27)
InChIKeyIDTPLZZBXCYYQC-UHFFFAOYSA-N
XLogP4.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide 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

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
CID 55664630
3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
CID 55715109
6-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 55664568
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087
2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119901686
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55715224
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55664571
[2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]phenyl]methyl-diethylazanium
CID 9074227
5-chloro-N-[[4-(ethoxymethyl)phenyl]methyl]-2-iodobenzamide
CID 46482881
3-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119901656

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide?
The IUPAC name of 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide (CID 55743560) is 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide.
What is the SMILES notation for 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide?
The canonical SMILES for 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide is CCN1CCN(Cc2ccccc2CNC(=O)c2cc(Cl)ccc2I)CC1.
What is the InChIKey of 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide?
The InChIKey is IDTPLZZBXCYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClIN3O/c1-2-25-9-11-26(12-10-25)15-17-6-4-3-5-16(17)14-24-21(27)19-13-18(22)7-8-20(19)23/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27).
What are the key properties of 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide?
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide has a molecular weight of 497.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide is sourced from PubChem (CID 55743560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).