benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate

C21H19N3O3 — CID 66870846

IUPACbenzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)OCc1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(24-19-7-4-12-22-14-19)18-10-8-16(9-11-18)13-23-21(26)27-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,23,26)(H,24,25)
InChIKeyGSBYGFZKRYZIFR-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.76
Rot. Bonds6

About benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate

benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate (PubChem CID 66870846) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate
PubChem CID66870846
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namebenzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)OCc1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(24-19-7-4-12-22-14-19)18-10-8-16(9-11-18)13-23-21(26)27-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,23,26)(H,24,25)
InChIKeyGSBYGFZKRYZIFR-UHFFFAOYSA-N
XLogP3.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate (CID 66870846) is benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate?
The InChIKey is GSBYGFZKRYZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(24-19-7-4-12-22-14-19)18-10-8-16(9-11-18)13-23-21(26)27-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,23,26)(H,24,25).
What are the key properties of benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate?
benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66870846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).