pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate

C17H20N2O3 — CID 20872734

IUPACpyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-3-11-21-15-8-6-14(7-9-15)12-19-17(20)22-16-5-4-10-18-13-16/h4-10,13H,2-3,11-12H2,1H3,(H,19,20)
InChIKeyCZFYUEMAFQHRFG-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.55
Rot. Bonds7

About pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate

pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate (PubChem CID 20872734) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate
PubChem CID20872734
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namepyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-3-11-21-15-8-6-14(7-9-15)12-19-17(20)22-16-5-4-10-18-13-16/h4-10,13H,2-3,11-12H2,1H3,(H,19,20)
InChIKeyCZFYUEMAFQHRFG-UHFFFAOYSA-N
XLogP3.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate?
The IUPAC name of pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate (CID 20872734) is pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate.
What is the SMILES notation for pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate?
The canonical SMILES for pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate is CCCCOc1ccc(CNC(=O)Oc2cccnc2)cc1.
What is the InChIKey of pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate?
The InChIKey is CZFYUEMAFQHRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-11-21-15-8-6-14(7-9-15)12-19-17(20)22-16-5-4-10-18-13-16/h4-10,13H,2-3,11-12H2,1H3,(H,19,20).
What are the key properties of pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate?
pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl N-[(4-butoxyphenyl)methyl]carbamate is sourced from PubChem (CID 20872734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).