tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate

C22H27IN2O5 — CID 22019609

IUPACtert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(CC(=O)Nc2cccc(I)c2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H27IN2O5/c1-22(2,3)30-21(27)24-10-11-29-18-9-8-15(12-19(18)28-4)13-20(26)25-17-7-5-6-16(23)14-17/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyMHKHICUDLCDHEB-UHFFFAOYSA-N
MW526.37 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate (PubChem CID 22019609) has the molecular formula C22H27IN2O5 and a molecular weight of 526.37 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate
PubChem CID22019609
Molecular FormulaC22H27IN2O5
Molecular Weight526.37 g/mol
Exact Mass526.10
IUPAC Nametert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(CC(=O)Nc2cccc(I)c2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H27IN2O5/c1-22(2,3)30-21(27)24-10-11-29-18-9-8-15(12-19(18)28-4)13-20(26)25-17-7-5-6-16(23)14-17/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyMHKHICUDLCDHEB-UHFFFAOYSA-N
XLogP4.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
N-(3-iodophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26517733
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
N-[3-(4-tert-butylcyclohexyl)phenyl]-2-[4-(2-formamidoethoxy)-3-methoxyphenyl]acetamide
CID 22019592
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
2-[4-(2-aminoethoxy)-3-methoxyphenyl]-N-(3-cycloheptylphenyl)acetamide
CID 22019572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate (CID 22019609) is tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate is COc1cc(CC(=O)Nc2cccc(I)c2)ccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate?
The InChIKey is MHKHICUDLCDHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2O5/c1-22(2,3)30-21(27)24-10-11-29-18-9-8-15(12-19(18)28-4)13-20(26)25-17-7-5-6-16(23)14-17/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate has a molecular weight of 526.37 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 22019609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).