N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H26N2O5 — CID 166799333

IUPACN-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNCC(COc1cccc(C)c1C=O)N(C=O)C(=O)C1C2C=CC(O2)C1C
InChIInChI=1S/C21H26N2O5/c1-13-5-4-6-18(16(13)10-24)27-11-15(9-22-3)23(12-25)21(26)20-14(2)17-7-8-19(20)28-17/h4-8,10,12,14-15,17,19-20,22H,9,11H2,1-3H3
InChIKeyLMCPVDSBOAKYCL-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.35
Rot. Bonds9

About N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 166799333) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID166799333
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNCC(COc1cccc(C)c1C=O)N(C=O)C(=O)C1C2C=CC(O2)C1C
InChIInChI=1S/C21H26N2O5/c1-13-5-4-6-18(16(13)10-24)27-11-15(9-22-3)23(12-25)21(26)20-14(2)17-7-8-19(20)28-17/h4-8,10,12,14-15,17,19-20,22H,9,11H2,1-3H3
InChIKeyLMCPVDSBOAKYCL-UHFFFAOYSA-N
XLogP1.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 166799333) is N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is CNCC(COc1cccc(C)c1C=O)N(C=O)C(=O)C1C2C=CC(O2)C1C.
What is the InChIKey of N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LMCPVDSBOAKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-5-4-6-18(16(13)10-24)27-11-15(9-22-3)23(12-25)21(26)20-14(2)17-7-8-19(20)28-17/h4-8,10,12,14-15,17,19-20,22H,9,11H2,1-3H3.
What are the key properties of N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N-[1-(2-formyl-3-methylphenoxy)-3-(methylamino)propan-2-yl]-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 166799333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).