tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate

C20H22N2O3 — CID 86607705

IUPACtert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
SMILESCOc1ccc(C#N)cc1-c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(23)22-13-15-6-5-7-16(10-15)17-11-14(12-21)8-9-18(17)24-4/h5-11H,13H2,1-4H3,(H,22,23)
InChIKeyRZNMANQWGPJZJE-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate

tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate (PubChem CID 86607705) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
PubChem CID86607705
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
SMILESCOc1ccc(C#N)cc1-c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)25-19(23)22-13-15-6-5-7-16(10-15)17-11-14(12-21)8-9-18(17)24-4/h5-11H,13H2,1-4H3,(H,22,23)
InChIKeyRZNMANQWGPJZJE-UHFFFAOYSA-N
XLogP4.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
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tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
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tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
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tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate (CID 86607705) is tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate is COc1ccc(C#N)cc1-c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate?
The InChIKey is RZNMANQWGPJZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)25-19(23)22-13-15-6-5-7-16(10-15)17-11-14(12-21)8-9-18(17)24-4/h5-11H,13H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 86607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).