methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate

C16H21IN2O4 — CID 31840801

IUPACmethyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CNC(=O)c1ccccc1I
InChIInChI=1S/C16H21IN2O4/c1-23-15(21)9-3-2-6-10-18-14(20)11-19-16(22)12-7-4-5-8-13(12)17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,20)(H,19,22)
InChIKeyCDXCRVHCPHZPHI-UHFFFAOYSA-N
MW432.26 g/mol
LogP1.87
Rot. Bonds9

About methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate

methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate (PubChem CID 31840801) has the molecular formula C16H21IN2O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate
PubChem CID31840801
Molecular FormulaC16H21IN2O4
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC Namemethyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CNC(=O)c1ccccc1I
InChIInChI=1S/C16H21IN2O4/c1-23-15(21)9-3-2-6-10-18-14(20)11-19-16(22)12-7-4-5-8-13(12)17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,20)(H,19,22)
InChIKeyCDXCRVHCPHZPHI-UHFFFAOYSA-N
XLogP1.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 51.87
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

2-iodo-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 35811048
2-iodo-N-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]benzamide
CID 25472463
2-iodo-N-[4-(2-methoxyethoxy)butyl]benzamide
CID 113229092
N-(6-bromohexyl)-2-iodobenzamide
CID 107847400
2-iodo-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 29263740
2-iodo-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]benzamide
CID 32933927
methyl 6-[[2-[(3,5-dimethylbenzoyl)amino]acetyl]amino]hexanoate
CID 31840736
N-(5-hydroxypentyl)-2-iodobenzamide
CID 107317870
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
methyl 6-[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 31842152
2-iodo-N-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 55586921
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate (CID 31840801) is methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)CNC(=O)c1ccccc1I.
What is the InChIKey of methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate?
The InChIKey is CDXCRVHCPHZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O4/c1-23-15(21)9-3-2-6-10-18-14(20)11-19-16(22)12-7-4-5-8-13(12)17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,20)(H,19,22).
What are the key properties of methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate?
methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate has a molecular weight of 432.26 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(2-iodobenzoyl)amino]acetyl]amino]hexanoate is sourced from PubChem (CID 31840801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).