13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide

C27H45NO3 — CID 169317139

IUPAC13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide
SMILESCC(C)COCc1ccc(CNC(=O)CCCCCCCCCCC(=O)C(C)C)cc1
InChIInChI=1S/C27H45NO3/c1-22(2)20-31-21-25-17-15-24(16-18-25)19-28-27(30)14-12-10-8-6-5-7-9-11-13-26(29)23(3)4/h15-18,22-23H,5-14,19-21H2,1-4H3,(H,28,30)
InChIKeyXAISRXVGBZRDSJ-UHFFFAOYSA-N
MW431.66 g/mol
LogP6.60
Rot. Bonds18

About 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide

13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide (PubChem CID 169317139) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide.

Molecular Properties

Compound Name13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide
PubChem CID169317139
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide
SMILESCC(C)COCc1ccc(CNC(=O)CCCCCCCCCCC(=O)C(C)C)cc1
InChIInChI=1S/C27H45NO3/c1-22(2)20-31-21-25-17-15-24(16-18-25)19-28-27(30)14-12-10-8-6-5-7-9-11-13-26(29)23(3)4/h15-18,22-23H,5-14,19-21H2,1-4H3,(H,28,30)
InChIKeyXAISRXVGBZRDSJ-UHFFFAOYSA-N
XLogP6.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
N-[[4-(ethoxymethyl)phenyl]methyl]-5-methoxypentanamide
CID 156819501
N-[(4-propan-2-yloxyphenyl)methyl]tetradecanamide
CID 54792167
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
CID 166694909
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
6-methyl-5-oxo-N-[6-oxo-6-[4-[(propan-2-ylamino)oxymethyl]anilino]hexyl]heptanamide
CID 134386218
7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158

Frequently Asked Questions

What is the IUPAC name of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?
The IUPAC name of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide (CID 169317139) is 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide.
What is the SMILES notation for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?
The canonical SMILES for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide is CC(C)COCc1ccc(CNC(=O)CCCCCCCCCCC(=O)C(C)C)cc1.
What is the InChIKey of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?
The InChIKey is XAISRXVGBZRDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-22(2)20-31-21-25-17-15-24(16-18-25)19-28-27(30)14-12-10-8-6-5-7-9-11-13-26(29)23(3)4/h15-18,22-23H,5-14,19-21H2,1-4H3,(H,28,30).
What are the key properties of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?
13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide has a molecular weight of 431.66 g/mol, XLogP of 6.60, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide is sourced from PubChem (CID 169317139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).