tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate

C24H29N3O3 — CID 60557854

IUPACtert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-5-27(23(29)30-24(2,3)4)17-20-8-6-7-9-21(20)26-22(28)15-14-18-10-12-19(16-25)13-11-18/h6-13H,5,14-15,17H2,1-4H3,(H,26,28)
InChIKeyDVQNXPIBJLNDSJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 60557854) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
PubChem CID60557854
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-5-27(23(29)30-24(2,3)4)17-20-8-6-7-9-21(20)26-22(28)15-14-18-10-12-19(16-25)13-11-18/h6-13H,5,14-15,17H2,1-4H3,(H,26,28)
InChIKeyDVQNXPIBJLNDSJ-UHFFFAOYSA-N
XLogP4.89
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
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tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
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tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
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N-[2-(2,2-dimethylpropyl)phenyl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate (CID 60557854) is tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)CCc1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is DVQNXPIBJLNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-27(23(29)30-24(2,3)4)17-20-8-6-7-9-21(20)26-22(28)15-14-18-10-12-19(16-25)13-11-18/h6-13H,5,14-15,17H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 407.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 60557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).