methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate

C21H20INO2 — CID 102044855

IUPACmethyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cc1c(I)ccc2ccccc12
InChIInChI=1S/C21H20INO2/c1-25-21(24)15-23(13-16-7-3-2-4-8-16)14-19-18-10-6-5-9-17(18)11-12-20(19)22/h2-12H,13-15H2,1H3
InChIKeyFCCCVTWSNRLUNJ-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate

methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate (PubChem CID 102044855) has the molecular formula C21H20INO2 and a molecular weight of 445.30 g/mol. Its IUPAC name is methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate
PubChem CID102044855
Molecular FormulaC21H20INO2
Molecular Weight445.30 g/mol
Exact Mass445.05
IUPAC Namemethyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cc1c(I)ccc2ccccc12
InChIInChI=1S/C21H20INO2/c1-25-21(24)15-23(13-16-7-3-2-4-8-16)14-19-18-10-6-5-9-17(18)11-12-20(19)22/h2-12H,13-15H2,1H3
InChIKeyFCCCVTWSNRLUNJ-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
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methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
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methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate (CID 102044855) is methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate is COC(=O)CN(Cc1ccccc1)Cc1c(I)ccc2ccccc12.
What is the InChIKey of methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate?
The InChIKey is FCCCVTWSNRLUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO2/c1-25-21(24)15-23(13-16-7-3-2-4-8-16)14-19-18-10-6-5-9-17(18)11-12-20(19)22/h2-12H,13-15H2,1H3.
What are the key properties of methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate?
methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate has a molecular weight of 445.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate is sourced from PubChem (CID 102044855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).