N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide

C14H17NO5 — CID 146368927

IUPACN-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide
SMILESC#CCOCCC(=O)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO5/c1-2-6-20-7-5-14(19)15-9-13(18)10-3-4-11(16)12(17)8-10/h1,3-4,8,13,16-18H,5-7,9H2,(H,15,19)
InChIKeyQXECPMUGSYGQRH-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.29
Rot. Bonds7

About N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide

N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide (PubChem CID 146368927) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide
PubChem CID146368927
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC NameN-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide
SMILESC#CCOCCC(=O)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO5/c1-2-6-20-7-5-14(19)15-9-13(18)10-3-4-11(16)12(17)8-10/h1,3-4,8,13,16-18H,5-7,9H2,(H,15,19)
InChIKeyQXECPMUGSYGQRH-UHFFFAOYSA-N
XLogP0.29
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-3-methylbutyl)-3-prop-2-ynoxypropanamide
CID 109478558
N-(3-hydroxy-3-phenylpropyl)-3-prop-2-ynoxypropanamide
CID 109476501
N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-methoxypropanamide
CID 111112240
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]-3-prop-2-ynoxypropanamide
CID 138989298
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
CID 110017543

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide (CID 146368927) is N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide is C#CCOCCC(=O)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide?
The InChIKey is QXECPMUGSYGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-6-20-7-5-14(19)15-9-13(18)10-3-4-11(16)12(17)8-10/h1,3-4,8,13,16-18H,5-7,9H2,(H,15,19).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide?
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide has a molecular weight of 279.29 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide is sourced from PubChem (CID 146368927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).