pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate

C23H22N4O4 — CID 10502119

IUPACpyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C23H22N4O4/c1-16(28)26-20-6-2-3-7-21(20)27-22(29)19-10-8-17(9-11-19)14-25-23(30)31-15-18-5-4-12-24-13-18/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyOTOVDVNYGNWHFS-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.72
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 10502119) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID10502119
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C23H22N4O4/c1-16(28)26-20-6-2-3-7-21(20)27-22(29)19-10-8-17(9-11-19)14-25-23(30)31-15-18-5-4-12-24-13-18/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyOTOVDVNYGNWHFS-UHFFFAOYSA-N
XLogP3.72
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate (CID 10502119) is pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate is CC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is OTOVDVNYGNWHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-16(28)26-20-6-2-3-7-21(20)27-22(29)19-10-8-17(9-11-19)14-25-23(30)31-15-18-5-4-12-24-13-18/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 418.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10502119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).