1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

C18H28N4O2 — CID 110909997

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCCC(O)(CC)CNC(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H28N4O2/c1-4-18(24,5-2)13-20-17(23)19-11-8-12-22-14(3)21-15-9-6-7-10-16(15)22/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H2,19,20,23)
InChIKeyPLSMPOOBUXWYIQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds8

About 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (PubChem CID 110909997) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
PubChem CID110909997
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCCC(O)(CC)CNC(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H28N4O2/c1-4-18(24,5-2)13-20-17(23)19-11-8-12-22-14(3)21-15-9-6-7-10-16(15)22/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H2,19,20,23)
InChIKeyPLSMPOOBUXWYIQ-UHFFFAOYSA-N
XLogP2.59
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 111618398
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
CID 46287068
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
3-(4-chlorophenyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 51336912
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-phenylcyclopropane-1-carboxamide
CID 134036894

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (CID 110909997) is 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is CCC(O)(CC)CNC(=O)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The InChIKey is PLSMPOOBUXWYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-18(24,5-2)13-20-17(23)19-11-8-12-22-14(3)21-15-9-6-7-10-16(15)22/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea has a molecular weight of 332.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is sourced from PubChem (CID 110909997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).