ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate

C23H38N2O5 — CID 21163264

IUPACethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
SMILESCCOC(=O)CCCCCCCCCCNc1ccc(C(=O)NCC(O)CO)cc1
InChIInChI=1S/C23H38N2O5/c1-2-30-22(28)11-9-7-5-3-4-6-8-10-16-24-20-14-12-19(13-15-20)23(29)25-17-21(27)18-26/h12-15,21,24,26-27H,2-11,16-18H2,1H3,(H,25,29)
InChIKeyNYAZWKCZHBQVBP-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.26
Rot. Bonds17

About ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate

ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate (PubChem CID 21163264) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate.

Molecular Properties

Compound Nameethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
PubChem CID21163264
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Nameethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
SMILESCCOC(=O)CCCCCCCCCCNc1ccc(C(=O)NCC(O)CO)cc1
InChIInChI=1S/C23H38N2O5/c1-2-30-22(28)11-9-7-5-3-4-6-8-10-16-24-20-14-12-19(13-15-20)23(29)25-17-21(27)18-26/h12-15,21,24,26-27H,2-11,16-18H2,1H3,(H,25,29)
InChIKeyNYAZWKCZHBQVBP-UHFFFAOYSA-N
XLogP3.26
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
N-(2,3-dihydroxypropyl)-4-ethoxybenzamide
CID 66176423
(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
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diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
CID 68965317
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate?
The IUPAC name of ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate (CID 21163264) is ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate.
What is the SMILES notation for ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate?
The canonical SMILES for ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate is CCOC(=O)CCCCCCCCCCNc1ccc(C(=O)NCC(O)CO)cc1.
What is the InChIKey of ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate?
The InChIKey is NYAZWKCZHBQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-2-30-22(28)11-9-7-5-3-4-6-8-10-16-24-20-14-12-19(13-15-20)23(29)25-17-21(27)18-26/h12-15,21,24,26-27H,2-11,16-18H2,1H3,(H,25,29).
What are the key properties of ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate?
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate has a molecular weight of 422.57 g/mol, XLogP of 3.26, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate is sourced from PubChem (CID 21163264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).