2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde

C19H28F3N3O4 — CID 123234785

IUPAC2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCCCCCc1ccc(OCCN(CC(N)=O)CC(N)=O)cc1.O=CC(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O/c1-2-3-4-5-14-6-8-15(9-7-14)23-11-10-20(12-16(18)21)13-17(19)22;3-2(4,5)1-6/h6-9H,2-5,10-13H2,1H3,(H2,18,21)(H2,19,22);1H
InChIKeyDZFILYMPCULMHD-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.82
Rot. Bonds12

About 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde

2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 123234785) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID123234785
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCCCCCc1ccc(OCCN(CC(N)=O)CC(N)=O)cc1.O=CC(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O/c1-2-3-4-5-14-6-8-15(9-7-14)23-11-10-20(12-16(18)21)13-17(19)22;3-2(4,5)1-6/h6-9H,2-5,10-13H2,1H3,(H2,18,21)(H2,19,22);1H
InChIKeyDZFILYMPCULMHD-UHFFFAOYSA-N
XLogP1.82
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-pentylphenoxy)ethylamino]acetamide
CID 58097092
2-(4-nonylphenoxy)acetamide
CID 54388059
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
1-hexoxy-4-pentylbenzene
CID 54277450
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
CID 86757126
4-(4-nonylphenoxy)butanoate
CID 22965467
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde (CID 123234785) is 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde is CCCCCc1ccc(OCCN(CC(N)=O)CC(N)=O)cc1.O=CC(F)(F)F.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is DZFILYMPCULMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.C2HF3O/c1-2-3-4-5-14-6-8-15(9-7-14)23-11-10-20(12-16(18)21)13-17(19)22;3-2(4,5)1-6/h6-9H,2-5,10-13H2,1H3,(H2,18,21)(H2,19,22);1H.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde?
2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 419.44 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 123234785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).