N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide

C19H28N2O5 — CID 3635683

IUPACN'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C19H28N2O5/c1-2-6-16(13-18(24)20-9-11-26-12-10-22)19(25)21-14-17(23)15-7-4-3-5-8-15/h2-5,7-8,16-17,22-23H,1,6,9-14H2,(H,20,24)(H,21,25)
InChIKeyAWFXTZBDEDUUIC-UHFFFAOYSA-N
MW364.44 g/mol
LogP0.54
Rot. Bonds13

About N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide

N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide (PubChem CID 3635683) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
PubChem CID3635683
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC NameN'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C19H28N2O5/c1-2-6-16(13-18(24)20-9-11-26-12-10-22)19(25)21-14-17(23)15-7-4-3-5-8-15/h2-5,7-8,16-17,22-23H,1,6,9-14H2,(H,20,24)(H,21,25)
InChIKeyAWFXTZBDEDUUIC-UHFFFAOYSA-N
XLogP0.54
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4639736
[(2S)-1-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 6606763
[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 135739133
2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
CID 4151115
[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 6607407
(2R)-N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607558
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
CID 3450394
[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607301
[(2S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
CID 6605988
[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 135739016
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-benzylhex-5-enoate
CID 3599199
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhex-5-enoate
CID 135739186

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide?
The IUPAC name of N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide (CID 3635683) is N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide is C=CCC(CC(=O)NCCOCCO)C(=O)NCC(O)c1ccccc1.
What is the InChIKey of N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide?
The InChIKey is AWFXTZBDEDUUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-2-6-16(13-18(24)20-9-11-26-12-10-22)19(25)21-14-17(23)15-7-4-3-5-8-15/h2-5,7-8,16-17,22-23H,1,6,9-14H2,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide?
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide has a molecular weight of 364.44 g/mol, XLogP of 0.54, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 3635683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).