tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate

C15H22INO3 — CID 169493297

IUPACtert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
SMILESCCN(Cc1ccc(OC)c(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22INO3/c1-6-17(14(18)20-15(2,3)4)10-11-7-8-13(19-5)12(16)9-11/h7-9H,6,10H2,1-5H3
InChIKeyTVWLABUBVXXTPM-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate

tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate (PubChem CID 169493297) has the molecular formula C15H22INO3 and a molecular weight of 391.25 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
PubChem CID169493297
Molecular FormulaC15H22INO3
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Nametert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
SMILESCCN(Cc1ccc(OC)c(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22INO3/c1-6-17(14(18)20-15(2,3)4)10-11-7-8-13(19-5)12(16)9-11/h7-9H,6,10H2,1-5H3
InChIKeyTVWLABUBVXXTPM-UHFFFAOYSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.06
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

tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
CID 169493318
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 169493320
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847075
tert-butyl N-ethyl-N-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]carbamate
CID 21352990
CID 68503930
CID 68503930
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate (CID 169493297) is tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate is CCN(Cc1ccc(OC)c(I)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate?
The InChIKey is TVWLABUBVXXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO3/c1-6-17(14(18)20-15(2,3)4)10-11-7-8-13(19-5)12(16)9-11/h7-9H,6,10H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate?
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate has a molecular weight of 391.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 169493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).