3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea

C26H46N4O3 — CID 54113851

IUPAC3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea
SMILESCCCCCCCCCCCCCCCCCCNN(C(=O)NN)C(=O)c1ccc(O)cc1
InChIInChI=1S/C26H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26(33)29-27)25(32)23-18-20-24(31)21-19-23/h18-21,28,31H,2-17,22,27H2,1H3,(H,29,33)
InChIKeyNIYNBTGBZUTTRU-UHFFFAOYSA-N
MW462.68 g/mol
LogP6.18
Rot. Bonds19

About 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea

3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea (PubChem CID 54113851) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea.

Molecular Properties

Compound Name3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea
PubChem CID54113851
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC Name3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea
SMILESCCCCCCCCCCCCCCCCCCNN(C(=O)NN)C(=O)c1ccc(O)cc1
InChIInChI=1S/C26H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26(33)29-27)25(32)23-18-20-24(31)21-19-23/h18-21,28,31H,2-17,22,27H2,1H3,(H,29,33)
InChIKeyNIYNBTGBZUTTRU-UHFFFAOYSA-N
XLogP6.18
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.18
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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Related Compounds

N-(2,2-diaminoacetyl)-4-hydroxy-N'-octylbenzohydrazide
CID 67572338
N-decyl-4-hydroxybenzamide
CID 15277871
N'-butyl-N-heptanoylbenzohydrazide
CID 174288405
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
hexadecane;4-hydroxybenzoic acid
CID 66671223
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide
CID 67571411
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea?
The IUPAC name of 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea (CID 54113851) is 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea.
What is the SMILES notation for 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea?
The canonical SMILES for 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea is CCCCCCCCCCCCCCCCCCNN(C(=O)NN)C(=O)c1ccc(O)cc1.
What is the InChIKey of 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea?
The InChIKey is NIYNBTGBZUTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26(33)29-27)25(32)23-18-20-24(31)21-19-23/h18-21,28,31H,2-17,22,27H2,1H3,(H,29,33).
What are the key properties of 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea?
3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea has a molecular weight of 462.68 g/mol, XLogP of 6.18, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxybenzoyl)-1-(octadecylamino)urea is sourced from PubChem (CID 54113851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).