1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea

C26H45N3O4 — CID 57158847

IUPAC1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-26(33)29-28-25(32)23-19-18-22(30)21-24(23)31/h18-19,21,30-31H,2-17,20H2,1H3,(H,28,32)(H2,27,29,33)
InChIKeyPAYWJTVYWYLJIV-UHFFFAOYSA-N
MW463.66 g/mol
LogP6.30
Rot. Bonds18

About 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea

1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea (PubChem CID 57158847) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea.

Molecular Properties

Compound Name1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
PubChem CID57158847
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Name1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-26(33)29-28-25(32)23-19-18-22(30)21-24(23)31/h18-19,21,30-31H,2-17,20H2,1H3,(H,28,32)(H2,27,29,33)
InChIKeyPAYWJTVYWYLJIV-UHFFFAOYSA-N
XLogP6.30
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-dodecanoyl-2,4-dihydroxybenzohydrazide
CID 18983784
1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea
CID 18983670
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea
CID 67644607
1-hexyl-3-(pyridine-4-carbonylamino)urea
CID 24975112
1-heptyl-3-(pyridine-4-carbonylamino)urea
CID 86577414
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
4-formamido-2-hydroxy-N-tetradecylbenzamide
CID 10474688
2,4-dihydroxy-N-(3-iodopropyl)benzamide
CID 107726207
2,4-dihydroxy-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 113220519
N-decyl-4-hydroxybenzamide
CID 15277871

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea?
The IUPAC name of 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea (CID 57158847) is 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea.
What is the SMILES notation for 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea?
The canonical SMILES for 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea?
The InChIKey is PAYWJTVYWYLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-26(33)29-28-25(32)23-19-18-22(30)21-24(23)31/h18-19,21,30-31H,2-17,20H2,1H3,(H,28,32)(H2,27,29,33).
What are the key properties of 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea?
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea has a molecular weight of 463.66 g/mol, XLogP of 6.30, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea is sourced from PubChem (CID 57158847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).