methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C20H22IN3O3 — CID 6457104

IUPACmethyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C20H22IN3O3/c1-23-8-10-24(11-9-23)18-7-6-15(20(26)27-2)13-17(18)22-19(25)14-4-3-5-16(21)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,22,25)
InChIKeySUTXVOOAMXRWSG-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 6457104) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID6457104
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC Namemethyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C20H22IN3O3/c1-23-8-10-24(11-9-23)18-7-6-15(20(26)27-2)13-17(18)22-19(25)14-4-3-5-16(21)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,22,25)
InChIKeySUTXVOOAMXRWSG-UHFFFAOYSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate 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

methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 6457104) is methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(I)c2)c1.
What is the InChIKey of methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is SUTXVOOAMXRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3/c1-23-8-10-24(11-9-23)18-7-6-15(20(26)27-2)13-17(18)22-19(25)14-4-3-5-16(21)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 479.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 6457104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).