1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea

C20H33N3O4 — CID 18983670

IUPAC1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)N(N)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H33N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-22-20(27)23(21)19(26)17-13-12-16(24)15-18(17)25/h12-13,15,24-25H,2-11,14,21H2,1H3,(H,22,27)
InChIKeyWMDDJQVNKMCWJV-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.04
Rot. Bonds12

About 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea

1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea (PubChem CID 18983670) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea.

Molecular Properties

Compound Name1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea
PubChem CID18983670
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)N(N)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H33N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-22-20(27)23(21)19(26)17-13-12-16(24)15-18(17)25/h12-13,15,24-25H,2-11,14,21H2,1H3,(H,22,27)
InChIKeyWMDDJQVNKMCWJV-UHFFFAOYSA-N
XLogP4.04
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea?
The IUPAC name of 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea (CID 18983670) is 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea.
What is the SMILES notation for 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea?
The canonical SMILES for 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea is CCCCCCCCCCCCNC(=O)N(N)C(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea?
The InChIKey is WMDDJQVNKMCWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-22-20(27)23(21)19(26)17-13-12-16(24)15-18(17)25/h12-13,15,24-25H,2-11,14,21H2,1H3,(H,22,27).
What are the key properties of 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea?
1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea has a molecular weight of 379.50 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea is sourced from PubChem (CID 18983670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).