[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate

C21H41N3O2 — CID 175285356

IUPAC[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=NCCN1CCN
InChIInChI=1S/C21H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-21-23-17-19-24(21)18-16-22/h2-19,22H2,1H3
InChIKeyXGMHPZROCFVCTC-UHFFFAOYSA-N
MW367.58 g/mol
LogP4.64
Rot. Bonds16

About [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate

[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate (PubChem CID 175285356) has the molecular formula C21H41N3O2 and a molecular weight of 367.58 g/mol. Its IUPAC name is [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate
PubChem CID175285356
Molecular FormulaC21H41N3O2
Molecular Weight367.58 g/mol
Exact Mass367.32
IUPAC Name[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=NCCN1CCN
InChIInChI=1S/C21H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-21-23-17-19-24(21)18-16-22/h2-19,22H2,1H3
InChIKeyXGMHPZROCFVCTC-UHFFFAOYSA-N
XLogP4.64
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205
1-decyl-4,5-dihydroimidazol-2-amine
CID 154199553
1-dodecyl-4,5-dihydroimidazol-2-amine;hypochlorous acid
CID 161184867
2-[2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323609
oxoalumanyl dodecanoate
CID 56843778
Aluminum Distearate
CID 16682938
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
(3,5,6-trimethylpyrazin-2-yl) dodecanoate
CID 25027909
hexadecan-7-yl 6-aminohexanoate
CID 162516295
heptadecan-9-yl 8-aminooctanoate
CID 129073840

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate?
The IUPAC name of [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate (CID 175285356) is [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate.
What is the SMILES notation for [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate?
The canonical SMILES for [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=NCCN1CCN.
What is the InChIKey of [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate?
The InChIKey is XGMHPZROCFVCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-21-23-17-19-24(21)18-16-22/h2-19,22H2,1H3.
What are the key properties of [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate?
[1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate has a molecular weight of 367.58 g/mol, XLogP of 4.64, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)-4,5-dihydroimidazol-2-yl] hexadecanoate is sourced from PubChem (CID 175285356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).