3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea

C13H18N4O — CID 113223965

IUPAC3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N4O/c1-3-17(4-2)13(18)14-9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyHVEMQHWJVFRLMI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea

3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea (PubChem CID 113223965) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
PubChem CID113223965
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N4O/c1-3-17(4-2)13(18)14-9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyHVEMQHWJVFRLMI-UHFFFAOYSA-N
XLogP2.11
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea (CID 113223965) is 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea is CCN(CC)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea?
The InChIKey is HVEMQHWJVFRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-17(4-2)13(18)14-9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea?
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea has a molecular weight of 246.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea is sourced from PubChem (CID 113223965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).