N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide

C16H30N2O5 — CID 4074038

IUPACN'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NC(CO)C(C)C
InChIInChI=1S/C16H30N2O5/c1-4-5-13(16(22)18-14(11-20)12(2)3)10-15(21)17-6-8-23-9-7-19/h4,12-14,19-20H,1,5-11H2,2-3H3,(H,17,21)(H,18,22)
InChIKeyBIDGUTFHZAIQHO-UHFFFAOYSA-N
MW330.43 g/mol
LogP-0.17
Rot. Bonds13

About N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide

N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide (PubChem CID 4074038) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide
PubChem CID4074038
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC NameN'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NC(CO)C(C)C
InChIInChI=1S/C16H30N2O5/c1-4-5-13(16(22)18-14(11-20)12(2)3)10-15(21)17-6-8-23-9-7-19/h4,12-14,19-20H,1,5-11H2,2-3H3,(H,17,21)(H,18,22)
InChIKeyBIDGUTFHZAIQHO-UHFFFAOYSA-N
XLogP-0.17
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.17
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

[(2S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
CID 6605988
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
CID 135961056
2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
CID 4151115
[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607301
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683
[(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
N-[2-(2-hydroxyethoxy)ethyl]-3,4,4-trimethylpentanamide
CID 63832411
(2S)-N'-[2-(2-hydroxyethoxy)ethyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-prop-2-enylbutanediamide
CID 24893030
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylpent-4-enamide
CID 13435877
[(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
[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
CID 135739010

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide?
The IUPAC name of N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide (CID 4074038) is N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide?
The canonical SMILES for N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide is C=CCC(CC(=O)NCCOCCO)C(=O)NC(CO)C(C)C.
What is the InChIKey of N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide?
The InChIKey is BIDGUTFHZAIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-4-5-13(16(22)18-14(11-20)12(2)3)10-15(21)17-6-8-23-9-7-19/h4,12-14,19-20H,1,5-11H2,2-3H3,(H,17,21)(H,18,22).
What are the key properties of N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide?
N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide has a molecular weight of 330.43 g/mol, XLogP of -0.17, 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-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 4074038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).