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

C16H26N4O4 — CID 67644607

IUPAC1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea
SMILESCCCCCCCCN(N)C(=O)NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-10-20(17)16(24)19-18-15(23)13-9-8-12(21)11-14(13)22/h8-9,11,21-22H,2-7,10,17H2,1H3,(H,18,23)(H,19,24)
InChIKeyVVYPLRQOXDSYQI-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.99
Rot. Bonds8

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

1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea (PubChem CID 67644607) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea.

Molecular Properties

Compound Name1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea
PubChem CID67644607
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea
SMILESCCCCCCCCN(N)C(=O)NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-10-20(17)16(24)19-18-15(23)13-9-8-12(21)11-14(13)22/h8-9,11,21-22H,2-7,10,17H2,1H3,(H,18,23)(H,19,24)
InChIKeyVVYPLRQOXDSYQI-UHFFFAOYSA-N
XLogP1.99
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.99
H-Bond Donors ≤ 55
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'}

Analyze 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-dodecanoyl-2,4-dihydroxybenzohydrazide
CID 18983784
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
CID 57158847
1-amino-1-(2,4-dihydroxybenzoyl)-3-dodecylurea
CID 18983670
N-(2,2-diaminoacetyl)-2,4-dihydroxy-N-tetradecylbenzamide
CID 67643355
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
2-[butyl(methyl)amino]-1-(2,4-dihydroxyphenyl)ethanone
CID 43219653
2,5-dihydroxybenzamide;octane
CID 68597102
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
N-(2-aminopropyl)-2,4-dihydroxybenzamide
CID 63733125
2-butyl-1-N',3-N'-bis(4-butyl-2-hydroxybenzoyl)-2-pentylpropanedihydrazide
CID 101306119
2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
CID 101307112
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]decanamide
CID 4124156

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea?
The IUPAC name of 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea (CID 67644607) is 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea.
What is the SMILES notation for 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea?
The canonical SMILES for 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea is CCCCCCCCN(N)C(=O)NNC(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea?
The InChIKey is VVYPLRQOXDSYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-10-20(17)16(24)19-18-15(23)13-9-8-12(21)11-14(13)22/h8-9,11,21-22H,2-7,10,17H2,1H3,(H,18,23)(H,19,24).
What are the key properties of 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea?
1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea has a molecular weight of 338.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2,4-dihydroxybenzoyl)amino]-1-octylurea is sourced from PubChem (CID 67644607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).