butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate

C20H21IN2O4 — CID 35143035

IUPACbutyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H21IN2O4/c1-2-3-12-27-20(26)14-8-10-15(11-9-14)23-18(24)13-22-19(25)16-6-4-5-7-17(16)21/h4-11H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyPEGIUXNVULDZLU-UHFFFAOYSA-N
MW480.30 g/mol
LogP3.62
Rot. Bonds8

About butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate

butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate (PubChem CID 35143035) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate
PubChem CID35143035
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Namebutyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H21IN2O4/c1-2-3-12-27-20(26)14-8-10-15(11-9-14)23-18(24)13-22-19(25)16-6-4-5-7-17(16)21/h4-11H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyPEGIUXNVULDZLU-UHFFFAOYSA-N
XLogP3.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-(diethylamino)ethoxy]anilino]-2-oxoethyl]-2-iodobenzamide
CID 55548156
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-[2-[[4-(butanoylamino)phenyl]methylamino]-2-oxoethyl]-2-iodobenzamide
CID 60515711
propyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26704483
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8717619
butyl 4-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]benzoate
CID 35144060
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate (CID 35143035) is butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2I)cc1.
What is the InChIKey of butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate?
The InChIKey is PEGIUXNVULDZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-2-3-12-27-20(26)14-8-10-15(11-9-14)23-18(24)13-22-19(25)16-6-4-5-7-17(16)21/h4-11H,2-3,12-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate?
butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate has a molecular weight of 480.30 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 35143035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).