[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid

C15H22N2O5 — CID 91091274

IUPAC[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid
SMILESCCCN(CCc1cccc(O)c1O)C(=O)N(CC)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-3-9-16(14(20)17(4-2)15(21)22)10-8-11-6-5-7-12(18)13(11)19/h5-7,18-19H,3-4,8-10H2,1-2H3,(H,21,22)
InChIKeyIPKWRUZBYURCBZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.47
Rot. Bonds6

About [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid

[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid (PubChem CID 91091274) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid
PubChem CID91091274
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid
SMILESCCCN(CCc1cccc(O)c1O)C(=O)N(CC)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-3-9-16(14(20)17(4-2)15(21)22)10-8-11-6-5-7-12(18)13(11)19/h5-7,18-19H,3-4,8-10H2,1-2H3,(H,21,22)
InChIKeyIPKWRUZBYURCBZ-UHFFFAOYSA-N
XLogP2.47
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid?
The IUPAC name of [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid (CID 91091274) is [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid.
What is the SMILES notation for [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid?
The canonical SMILES for [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid is CCCN(CCc1cccc(O)c1O)C(=O)N(CC)C(=O)O.
What is the InChIKey of [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid?
The InChIKey is IPKWRUZBYURCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-3-9-16(14(20)17(4-2)15(21)22)10-8-11-6-5-7-12(18)13(11)19/h5-7,18-19H,3-4,8-10H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid?
[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid has a molecular weight of 310.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-ethylcarbamic acid is sourced from PubChem (CID 91091274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).