N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide

C28H46N4O3 — CID 54514212

IUPACN-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(OCCN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C28H46N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)30-24-25-19-20-26(27(23-25)34-2)35-22-21-31-32-29/h10-11,19-20,23H,3-9,12-18,21-22,24H2,1-2H3,(H,30,33)
InChIKeyYLGPSVYJYCOZIV-UHFFFAOYSA-N
MW486.70 g/mol
LogP8.04
Rot. Bonds22

About N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide

N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide (PubChem CID 54514212) has the molecular formula C28H46N4O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
PubChem CID54514212
Molecular FormulaC28H46N4O3
Molecular Weight486.70 g/mol
Exact Mass486.36
IUPAC NameN-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(OCCN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C28H46N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)30-24-25-19-20-26(27(23-25)34-2)35-22-21-31-32-29/h10-11,19-20,23H,3-9,12-18,21-22,24H2,1-2H3,(H,30,33)
InChIKeyYLGPSVYJYCOZIV-UHFFFAOYSA-N
XLogP8.04
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide with MolForge

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Related Compounds

(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
N-[[4-[8-(diaminomethylideneamino)octoxy]-3-methoxyphenyl]methyl]nonanamide
CID 171348881
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
(Z)-N-[[4-[amino(cyclopropyl)methoxy]-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67783345
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67825540
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea
CID 19904771
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The IUPAC name of N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide (CID 54514212) is N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide.
What is the SMILES notation for N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The canonical SMILES for N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(OCCN=[N+]=[N-])c(OC)c1.
What is the InChIKey of N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The InChIKey is YLGPSVYJYCOZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)30-24-25-19-20-26(27(23-25)34-2)35-22-21-31-32-29/h10-11,19-20,23H,3-9,12-18,21-22,24H2,1-2H3,(H,30,33).
What are the key properties of N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide has a molecular weight of 486.70 g/mol, XLogP of 8.04, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide is sourced from PubChem (CID 54514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).