N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

C11H13NO3 — CID 45093032

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8/h2-4,7,13-14H,1,5-6H2,(H,12,15)
InChIKeyXNBSIDRUUSNPGM-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.94
Rot. Bonds4

About N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 45093032) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
PubChem CID45093032
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8/h2-4,7,13-14H,1,5-6H2,(H,12,15)
InChIKeyXNBSIDRUUSNPGM-UHFFFAOYSA-N
XLogP0.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dopamine
CID 681
Dobutamine
CID 36811
Dopamine Hydrochloride
CID 65340
Dopexamine
CID 55483
Paprazine
CID 5372945
Dobutamine Hydrochloride
CID 65324
Epinine
CID 4382
N-Caffeoyltyramine
CID 9994897
N-Acetyldopamine
CID 100526
4-(2-Azaniumylethyl)-2-hydroxyphenolate
CID 177477135
N-Acetyltyramine
CID 121051
Methyldopamine hydrochloride
CID 86470

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (CID 45093032) is N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is C=CC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is XNBSIDRUUSNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8/h2-4,7,13-14H,1,5-6H2,(H,12,15).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 207.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 45093032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).