1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate

C24H45N3O2 — CID 141398729

IUPAC1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate
SMILESCCCCCCCCCCCCCCCC=CC1=NCCN1CC(=O)OC(C)N
InChIInChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-19-20-27(23)21-24(28)29-22(2)25/h17-18,22H,3-16,19-21,25H2,1-2H3
InChIKeyLISMSIJKEYLEJN-UHFFFAOYSA-N
MW407.64 g/mol
LogP5.59
Rot. Bonds18

About 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate

1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate (PubChem CID 141398729) has the molecular formula C24H45N3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate.

Molecular Properties

Compound Name1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate
PubChem CID141398729
Molecular FormulaC24H45N3O2
Molecular Weight407.64 g/mol
Exact Mass407.35
IUPAC Name1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate
SMILESCCCCCCCCCCCCCCCC=CC1=NCCN1CC(=O)OC(C)N
InChIInChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-19-20-27(23)21-24(28)29-22(2)25/h17-18,22H,3-16,19-21,25H2,1-2H3
InChIKeyLISMSIJKEYLEJN-UHFFFAOYSA-N
XLogP5.59
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-octadec-1-enyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 163477068
1-butyl-2-[(E)-heptadec-1-enyl]-4,5-dihydroimidazole
CID 19010192
2-(2-hexadec-1-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 141100593
2-[2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323609
2-heptadec-1-enyl-4,5-dihydroimidazol-1-amine
CID 70356850
1-aminoethyl decanoate
CID 87547112
1-[2-[(E)-heptadec-11-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323480
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323302
1-[2-[(E)-octadec-3-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323561
2-[2-[(E)-hexadec-2-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327706
1-[2-[(E)-undec-2-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101322968
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate?
The IUPAC name of 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate (CID 141398729) is 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate.
What is the SMILES notation for 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate?
The canonical SMILES for 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate is CCCCCCCCCCCCCCCC=CC1=NCCN1CC(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate?
The InChIKey is LISMSIJKEYLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-19-20-27(23)21-24(28)29-22(2)25/h17-18,22H,3-16,19-21,25H2,1-2H3.
What are the key properties of 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate?
1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate has a molecular weight of 407.64 g/mol, XLogP of 5.59, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-(2-heptadec-1-enyl-4,5-dihydroimidazol-1-yl)acetate is sourced from PubChem (CID 141398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).