tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate

C24H28N2O5 — CID 66899172

IUPACtert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate
SMILESCOc1ccc(C(C#N)C(=O)CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26(15-17-9-7-6-8-10-17)16-20(27)19(14-25)18-11-12-21(29-4)22(13-18)30-5/h6-13,19H,15-16H2,1-5H3
InChIKeyMMIDAQGMENWDSZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate

tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate (PubChem CID 66899172) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate
PubChem CID66899172
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate
SMILESCOc1ccc(C(C#N)C(=O)CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26(15-17-9-7-6-8-10-17)16-20(27)19(14-25)18-11-12-21(29-4)22(13-18)30-5/h6-13,19H,15-16H2,1-5H3
InChIKeyMMIDAQGMENWDSZ-UHFFFAOYSA-N
XLogP4.32
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate (CID 66899172) is tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate is COc1ccc(C(C#N)C(=O)CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate?
The InChIKey is MMIDAQGMENWDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26(15-17-9-7-6-8-10-17)16-20(27)19(14-25)18-11-12-21(29-4)22(13-18)30-5/h6-13,19H,15-16H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate?
tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-cyano-3-(3,4-dimethoxyphenyl)-2-oxopropyl]carbamate is sourced from PubChem (CID 66899172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).