4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide

C19H28N2O4 — CID 56783010

IUPAC4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide
SMILESCc1cc(C)c(C)c(OCCC(=O)NCC2(C(N)=O)CCOCC2)c1
InChIInChI=1S/C19H28N2O4/c1-13-10-14(2)15(3)16(11-13)25-7-4-17(22)21-12-19(18(20)23)5-8-24-9-6-19/h10-11H,4-9,12H2,1-3H3,(H2,20,23)(H,21,22)
InChIKeyVAFICLDHQZWKHI-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.78
Rot. Bonds7

About 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide

4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide (PubChem CID 56783010) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide
PubChem CID56783010
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide
SMILESCc1cc(C)c(C)c(OCCC(=O)NCC2(C(N)=O)CCOCC2)c1
InChIInChI=1S/C19H28N2O4/c1-13-10-14(2)15(3)16(11-13)25-7-4-17(22)21-12-19(18(20)23)5-8-24-9-6-19/h10-11H,4-9,12H2,1-3H3,(H2,20,23)(H,21,22)
InChIKeyVAFICLDHQZWKHI-UHFFFAOYSA-N
XLogP1.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-3-(2,3,5-trimethylphenoxy)propanamide
CID 111539630
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
N-(3-aminopropyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119405735
3-(2,4-dimethylphenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 103848868
N-(1-amino-2-methylpropan-2-yl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119522177
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
N-(2-pyrrolidin-3-ylethyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119534432
4-[[(6-methylpyrimidin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133314301
4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxane-4-carboxamide
CID 56815659
4-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]oxane-4-carboxamide
CID 94448403
1-[(2,3,5-trimethylphenoxy)methyl]cyclopentan-1-ol
CID 65212527
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide (CID 56783010) is 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide is Cc1cc(C)c(C)c(OCCC(=O)NCC2(C(N)=O)CCOCC2)c1.
What is the InChIKey of 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide?
The InChIKey is VAFICLDHQZWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13-10-14(2)15(3)16(11-13)25-7-4-17(22)21-12-19(18(20)23)5-8-24-9-6-19/h10-11H,4-9,12H2,1-3H3,(H2,20,23)(H,21,22).
What are the key properties of 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide?
4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3,5-trimethylphenoxy)propanoylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 56783010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).