pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate

C22H21N3O5 — CID 22668157

IUPACpyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(O)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChIInChI=1S/C22H21N3O5/c1-29-18-8-9-20(26)19(11-18)25-21(27)17-6-4-15(5-7-17)13-24-22(28)30-14-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyLMLROUUAKYNKTN-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.47
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 22668157) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID22668157
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(O)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChIInChI=1S/C22H21N3O5/c1-29-18-8-9-20(26)19(11-18)25-21(27)17-6-4-15(5-7-17)13-24-22(28)30-14-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyLMLROUUAKYNKTN-UHFFFAOYSA-N
XLogP3.47
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate (CID 22668157) is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate is COc1ccc(O)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is LMLROUUAKYNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-29-18-8-9-20(26)19(11-18)25-21(27)17-6-4-15(5-7-17)13-24-22(28)30-14-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H,24,28)(H,25,27).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 407.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-methoxyphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22668157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).