N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide

C21H26IN3O — CID 55664630

IUPACN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C21H26IN3O/c1-2-24-10-12-25(13-11-24)16-19-7-4-3-6-18(19)15-23-21(26)17-8-5-9-20(22)14-17/h3-9,14H,2,10-13,15-16H2,1H3,(H,23,26)
InChIKeyVYAKKLZSAICAHV-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.36
Rot. Bonds6

About N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide (PubChem CID 55664630) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
PubChem CID55664630
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C21H26IN3O/c1-2-24-10-12-25(13-11-24)16-19-7-4-3-6-18(19)15-23-21(26)17-8-5-9-20(22)14-17/h3-9,14H,2,10-13,15-16H2,1H3,(H,23,26)
InChIKeyVYAKKLZSAICAHV-UHFFFAOYSA-N
XLogP3.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
CID 55715109
3-iodo-N-[[2-(methoxymethyl)phenyl]methyl]benzamide
CID 32602369
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-iodobenzamide
CID 55743560
6-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 55664568
3-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481167
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methylbenzamide
CID 111520307
3-ethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 55882954
N-[2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 55843018
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55715224
3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
CID 119901627

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide?
The IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide (CID 55664630) is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide.
What is the SMILES notation for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide?
The canonical SMILES for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide is CCN1CCN(Cc2ccccc2CNC(=O)c2cccc(I)c2)CC1.
What is the InChIKey of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide?
The InChIKey is VYAKKLZSAICAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O/c1-2-24-10-12-25(13-11-24)16-19-7-4-3-6-18(19)15-23-21(26)17-8-5-9-20(22)14-17/h3-9,14H,2,10-13,15-16H2,1H3,(H,23,26).
What are the key properties of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide?
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide has a molecular weight of 463.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide is sourced from PubChem (CID 55664630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).