2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide

C15H21N3O4 — CID 56807746

IUPAC2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
SMILESCCC(C)c1ccccc1OCC(=O)NC(C(N)=O)C(N)=O
InChIInChI=1S/C15H21N3O4/c1-3-9(2)10-6-4-5-7-11(10)22-8-12(19)18-13(14(16)20)15(17)21/h4-7,9,13H,3,8H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19)
InChIKeyBACSUVMHARMGAG-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.03
Rot. Bonds8

About 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide

2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide (PubChem CID 56807746) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide.

Molecular Properties

Compound Name2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
PubChem CID56807746
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
SMILESCCC(C)c1ccccc1OCC(=O)NC(C(N)=O)C(N)=O
InChIInChI=1S/C15H21N3O4/c1-3-9(2)10-6-4-5-7-11(10)22-8-12(19)18-13(14(16)20)15(17)21/h4-7,9,13H,3,8H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19)
InChIKeyBACSUVMHARMGAG-UHFFFAOYSA-N
XLogP0.03
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
benzyl N-[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935783
N-[3-(aminomethyl)pentan-3-yl]-2-(2-butan-2-ylphenoxy)acetamide
CID 119571043
2-(2-butan-2-ylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55709625
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833562
N-(2-amino-2-ethylbutyl)-2-(2-butan-2-ylphenoxy)acetamide;hydrochloride
CID 119642652
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
CID 60644082
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 922510
N-[1-(aminomethyl)cyclopentyl]-2-(2-butan-2-ylphenoxy)acetamide;hydrochloride
CID 119567384

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide?
The IUPAC name of 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide (CID 56807746) is 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide.
What is the SMILES notation for 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide?
The canonical SMILES for 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide is CCC(C)c1ccccc1OCC(=O)NC(C(N)=O)C(N)=O.
What is the InChIKey of 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide?
The InChIKey is BACSUVMHARMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-9(2)10-6-4-5-7-11(10)22-8-12(19)18-13(14(16)20)15(17)21/h4-7,9,13H,3,8H2,1-2H3,(H2,16,20)(H2,17,21)(H,18,19).
What are the key properties of 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide?
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide has a molecular weight of 307.35 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide is sourced from PubChem (CID 56807746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).