1-(3H-benzimidazol-5-yl)-3-dodecylurea

C20H32N4O — CID 58973015

IUPAC1-(3H-benzimidazol-5-yl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C20H32N4O/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(25)24-17-12-13-18-19(15-17)23-16-22-18/h12-13,15-16H,2-11,14H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyZJTWOCMYJOLGPS-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.61
Rot. Bonds12

About 1-(3H-benzimidazol-5-yl)-3-dodecylurea

1-(3H-benzimidazol-5-yl)-3-dodecylurea (PubChem CID 58973015) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-dodecylurea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-dodecylurea
PubChem CID58973015
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(3H-benzimidazol-5-yl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C20H32N4O/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(25)24-17-12-13-18-19(15-17)23-16-22-18/h12-13,15-16H,2-11,14H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyZJTWOCMYJOLGPS-UHFFFAOYSA-N
XLogP5.61
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
1-(3H-benzimidazol-5-yl)-3-(3-morpholin-4-ylpropyl)urea
CID 108885871
1-(1H-indol-6-yl)-3-pentylurea
CID 155412349
3-(3H-benzimidazol-5-yl)-1-butyl-1-propylurea
CID 108885891
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(3H-benzimidazol-5-yl)-N'-butyl-N'-methyloxamide
CID 108528510
1-(3H-benzimidazol-5-yl)-3-[(E)-2-methylbut-1-enyl]urea
CID 108914401
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
N-(3H-benzimidazol-5-yl)-2-(ethylamino)acetamide
CID 115157714
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-dodecylurea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-dodecylurea (CID 58973015) is 1-(3H-benzimidazol-5-yl)-3-dodecylurea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-dodecylurea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-dodecylurea is CCCCCCCCCCCCNC(=O)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-dodecylurea?
The InChIKey is ZJTWOCMYJOLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(25)24-17-12-13-18-19(15-17)23-16-22-18/h12-13,15-16H,2-11,14H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-dodecylurea?
1-(3H-benzimidazol-5-yl)-3-dodecylurea has a molecular weight of 344.50 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-dodecylurea is sourced from PubChem (CID 58973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).