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

C28H48N2O3 — CID 6441194

IUPAC(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OCCN)c(OC)c1
InChIInChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
InChIKeyBTKHXNIRAYKGMN-KHPPLWFESA-N
MW460.70 g/mol
LogP6.69
Rot. Bonds21

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

(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide (PubChem CID 6441194) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
PubChem CID6441194
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Name(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OCCN)c(OC)c1
InChIInChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
InChIKeyBTKHXNIRAYKGMN-KHPPLWFESA-N
XLogP6.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide (CID 6441194) is (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OCCN)c(OC)c1.
What is the InChIKey of (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
The InChIKey is BTKHXNIRAYKGMN-KHPPLWFESA-N. The full InChI is InChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-.
What are the key properties of (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide?
(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide has a molecular weight of 460.70 g/mol, XLogP of 6.69, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide is sourced from PubChem (CID 6441194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).