(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate

C22H28N2O5 — CID 129237906

IUPAC(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate
SMILESCOCc1cc(C)cc(COCNC(=O)Oc2c(C)cccc2C)c1NC(C)=O
InChIInChI=1S/C22H28N2O5/c1-14-9-18(11-27-5)20(24-17(4)25)19(10-14)12-28-13-23-22(26)29-21-15(2)7-6-8-16(21)3/h6-10H,11-13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyQHQJZHAIVBMDEN-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.98
Rot. Bonds8

About (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate

(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate (PubChem CID 129237906) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate
PubChem CID129237906
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate
SMILESCOCc1cc(C)cc(COCNC(=O)Oc2c(C)cccc2C)c1NC(C)=O
InChIInChI=1S/C22H28N2O5/c1-14-9-18(11-27-5)20(24-17(4)25)19(10-14)12-28-13-23-22(26)29-21-15(2)7-6-8-16(21)3/h6-10H,11-13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyQHQJZHAIVBMDEN-UHFFFAOYSA-N
XLogP3.98
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate (CID 129237906) is (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate is COCc1cc(C)cc(COCNC(=O)Oc2c(C)cccc2C)c1NC(C)=O.
What is the InChIKey of (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate?
The InChIKey is QHQJZHAIVBMDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-9-18(11-27-5)20(24-17(4)25)19(10-14)12-28-13-23-22(26)29-21-15(2)7-6-8-16(21)3/h6-10H,11-13H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate?
(2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[[2-acetamido-3-(methoxymethyl)-5-methylphenyl]methoxymethyl]carbamate is sourced from PubChem (CID 129237906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).