N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C21H26IN3O — CID 129061283

IUPACN-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C)c2)cc1I
InChIInChI=1S/C21H26IN3O/c1-15-4-7-19(13-20(15)22)23-21(26)17-5-6-18(16(2)12-17)14-25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyYUBIGDUNPMGPJR-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.91
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 129061283) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID129061283
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC NameN-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C)c2)cc1I
InChIInChI=1S/C21H26IN3O/c1-15-4-7-19(13-20(15)22)23-21(26)17-5-6-18(16(2)12-17)14-25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyYUBIGDUNPMGPJR-UHFFFAOYSA-N
XLogP3.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.91
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

2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
3-methyl-N-(4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 157492657
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 167600959
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(3-methylimidazol-4-yl)benzamide
CID 70998929
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 129061283) is N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C)c2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YUBIGDUNPMGPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O/c1-15-4-7-19(13-20(15)22)23-21(26)17-5-6-18(16(2)12-17)14-25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 463.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 129061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).