[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid

C22H26N2O4 — CID 173323715

IUPAC[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid
SMILESCOCN(C(=O)O)c1cccc(C)c1CON=C(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O4/c1-15-6-4-9-21(24(14-27-3)22(25)26)20(15)13-28-23-16(2)18-11-10-17-7-5-8-19(17)12-18/h4,6,9-12H,5,7-8,13-14H2,1-3H3,(H,25,26)
InChIKeyXKNXXOLBWYUMTB-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.51
Rot. Bonds7

About [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid

[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid (PubChem CID 173323715) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid.

Molecular Properties

Compound Name[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid
PubChem CID173323715
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid
SMILESCOCN(C(=O)O)c1cccc(C)c1CON=C(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O4/c1-15-6-4-9-21(24(14-27-3)22(25)26)20(15)13-28-23-16(2)18-11-10-17-7-5-8-19(17)12-18/h4,6,9-12H,5,7-8,13-14H2,1-3H3,(H,25,26)
InChIKeyXKNXXOLBWYUMTB-UHFFFAOYSA-N
XLogP4.51
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid?
The IUPAC name of [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid (CID 173323715) is [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid.
What is the SMILES notation for [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid?
The canonical SMILES for [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid is COCN(C(=O)O)c1cccc(C)c1CON=C(C)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid?
The InChIKey is XKNXXOLBWYUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-6-4-9-21(24(14-27-3)22(25)26)20(15)13-28-23-16(2)18-11-10-17-7-5-8-19(17)12-18/h4,6,9-12H,5,7-8,13-14H2,1-3H3,(H,25,26).
What are the key properties of [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid?
[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid has a molecular weight of 382.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid is sourced from PubChem (CID 173323715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).