tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate

C20H22INO2 — CID 154711768

IUPACtert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)/C(I)=C\c1ccccc1
InChIInChI=1S/C20H22INO2/c1-20(2,3)24-19(23)22(15-17-12-8-5-9-13-17)18(21)14-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3/b18-14-
InChIKeyQQWCHWSUBWLHNW-JXAWBTAJSA-N
MW435.31 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate

tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate (PubChem CID 154711768) has the molecular formula C20H22INO2 and a molecular weight of 435.31 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
PubChem CID154711768
Molecular FormulaC20H22INO2
Molecular Weight435.31 g/mol
Exact Mass435.07
IUPAC Nametert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)/C(I)=C\c1ccccc1
InChIInChI=1S/C20H22INO2/c1-20(2,3)24-19(23)22(15-17-12-8-5-9-13-17)18(21)14-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3/b18-14-
InChIKeyQQWCHWSUBWLHNW-JXAWBTAJSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
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tert-butyl N-benzyl-N-(naphthalene-2-carbonyl)carbamate
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tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(methylamino)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate (CID 154711768) is tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)/C(I)=C\c1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate?
The InChIKey is QQWCHWSUBWLHNW-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H22INO2/c1-20(2,3)24-19(23)22(15-17-12-8-5-9-13-17)18(21)14-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3/b18-14-.
What are the key properties of tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate?
tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate has a molecular weight of 435.31 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate is sourced from PubChem (CID 154711768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).