N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C26H41N3O5 — CID 57144034

IUPACN-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCCCCCCCC(=O)Nc1ccccc1C(CC(N)=O)NC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C26H41N3O5/c1-6-7-8-9-10-15-22(31)28-19-14-12-11-13-18(19)20(16-21(27)30)29-24(32)23-25(2,3)17-33-26(4,5)34-23/h11-14,20,23H,6-10,15-17H2,1-5H3,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyKIXSGSFLPSYOIH-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.20
Rot. Bonds12

About N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 57144034) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID57144034
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC NameN-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCCCCCCCC(=O)Nc1ccccc1C(CC(N)=O)NC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C26H41N3O5/c1-6-7-8-9-10-15-22(31)28-19-14-12-11-13-18(19)20(16-21(27)30)29-24(32)23-25(2,3)17-33-26(4,5)34-23/h11-14,20,23H,6-10,15-17H2,1-5H3,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyKIXSGSFLPSYOIH-UHFFFAOYSA-N
XLogP4.20
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide with MolForge

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Related Compounds

4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
CID 67795404
N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893675
2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795866
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67796049
2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139688886
3-[3-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795548
N-(2-aminophenyl)octadecanamide
CID 68839220
3-[2-[carbamoyl(octadeca-8,11-dienyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 57160775
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795704
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 57144034) is N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CCCCCCCC(=O)Nc1ccccc1C(CC(N)=O)NC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is KIXSGSFLPSYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-6-7-8-9-10-15-22(31)28-19-14-12-11-13-18(19)20(16-21(27)30)29-24(32)23-25(2,3)17-33-26(4,5)34-23/h11-14,20,23H,6-10,15-17H2,1-5H3,(H2,27,30)(H,28,31)(H,29,32).
What are the key properties of N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 57144034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).