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

C28H48N2O2S — CID 67825540

IUPAC(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(SCCN)c(OC)c1
InChIInChI=1S/C28H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-27(33-22-21-29)26(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
InChIKeyUEWUOPBFWCHZDJ-KHPPLWFESA-N
MW476.77 g/mol
LogP7.40
Rot. Bonds21

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

(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide (PubChem CID 67825540) has the molecular formula C28H48N2O2S and a molecular weight of 476.77 g/mol. Its IUPAC name is (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
PubChem CID67825540
Molecular FormulaC28H48N2O2S
Molecular Weight476.77 g/mol
Exact Mass476.34
IUPAC Name(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(SCCN)c(OC)c1
InChIInChI=1S/C28H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-27(33-22-21-29)26(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
InChIKeyUEWUOPBFWCHZDJ-KHPPLWFESA-N
XLogP7.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 57.40
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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Related Compounds

(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
(Z)-N-[[4-[amino(cyclopropyl)methoxy]-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67783345
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide;methyl 3-amino-4-hydroxybenzoate
CID 68817622

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide (CID 67825540) is (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(SCCN)c(OC)c1.
What is the InChIKey of (Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide?
The InChIKey is UEWUOPBFWCHZDJ-KHPPLWFESA-N. The full InChI is InChI=1S/C28H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-27(33-22-21-29)26(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-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide?
(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide has a molecular weight of 476.77 g/mol, XLogP of 7.40, 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-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide is sourced from PubChem (CID 67825540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).