N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide

C26H43N3O4 — CID 146382022

IUPACN-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC)cc1
InChIInChI=1S/C26H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(31)29-23(19-24(27)30)26(32)28-22-17-15-21(16-18-22)20-33-2/h15-18,23H,3-14,19-20H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31)
InChIKeyQQOROOKXDCLJAE-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.83
Rot. Bonds19

About N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide

N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide (PubChem CID 146382022) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
PubChem CID146382022
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC NameN-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC)cc1
InChIInChI=1S/C26H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(31)29-23(19-24(27)30)26(32)28-22-17-15-21(16-18-22)20-33-2/h15-18,23H,3-14,19-20H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31)
InChIKeyQQOROOKXDCLJAE-UHFFFAOYSA-N
XLogP4.83
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382019
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
(2S)-2-(decanoylamino)butanediamide
CID 54547398
[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163964082
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821

Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide?
The IUPAC name of N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide (CID 146382022) is N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide.
What is the SMILES notation for N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide?
The canonical SMILES for N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide is CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC)cc1.
What is the InChIKey of N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide?
The InChIKey is QQOROOKXDCLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(31)29-23(19-24(27)30)26(32)28-22-17-15-21(16-18-22)20-33-2/h15-18,23H,3-14,19-20H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31).
What are the key properties of N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide?
N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide has a molecular weight of 461.65 g/mol, XLogP of 4.83, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide is sourced from PubChem (CID 146382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).