2-(octadec-9-enylamino)ethyl 2-aminoacetate

C22H44N2O2 — CID 90761148

IUPAC2-(octadec-9-enylamino)ethyl 2-aminoacetate
SMILESCCCCCCCCC=CCCCCCCCCNCCOC(=O)CN
InChIInChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-26-22(25)21-23/h9-10,24H,2-8,11-21,23H2,1H3
InChIKeyIHQQIWZRSQERKO-UHFFFAOYSA-N
MW368.61 g/mol
LogP5.12
Rot. Bonds20

About 2-(octadec-9-enylamino)ethyl 2-aminoacetate

2-(octadec-9-enylamino)ethyl 2-aminoacetate (PubChem CID 90761148) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 2-(octadec-9-enylamino)ethyl 2-aminoacetate.

Molecular Properties

Compound Name2-(octadec-9-enylamino)ethyl 2-aminoacetate
PubChem CID90761148
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name2-(octadec-9-enylamino)ethyl 2-aminoacetate
SMILESCCCCCCCCC=CCCCCCCCCNCCOC(=O)CN
InChIInChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-26-22(25)21-23/h9-10,24H,2-8,11-21,23H2,1H3
InChIKeyIHQQIWZRSQERKO-UHFFFAOYSA-N
XLogP5.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
nonadec-10-enyl 2-aminoacetate
CID 90782859
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
2-(hexadecylamino)ethyl propanoate
CID 174467730
2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142587431
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313

Frequently Asked Questions

What is the IUPAC name of 2-(octadec-9-enylamino)ethyl 2-aminoacetate?
The IUPAC name of 2-(octadec-9-enylamino)ethyl 2-aminoacetate (CID 90761148) is 2-(octadec-9-enylamino)ethyl 2-aminoacetate.
What is the SMILES notation for 2-(octadec-9-enylamino)ethyl 2-aminoacetate?
The canonical SMILES for 2-(octadec-9-enylamino)ethyl 2-aminoacetate is CCCCCCCCC=CCCCCCCCCNCCOC(=O)CN.
What is the InChIKey of 2-(octadec-9-enylamino)ethyl 2-aminoacetate?
The InChIKey is IHQQIWZRSQERKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-26-22(25)21-23/h9-10,24H,2-8,11-21,23H2,1H3.
What are the key properties of 2-(octadec-9-enylamino)ethyl 2-aminoacetate?
2-(octadec-9-enylamino)ethyl 2-aminoacetate has a molecular weight of 368.61 g/mol, XLogP of 5.12, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enylamino)ethyl 2-aminoacetate is sourced from PubChem (CID 90761148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).