1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea

C9H16N4O — CID 79161079

IUPAC1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
SMILESCCN(CC)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H16N4O/c1-3-13(4-2)9(14)11-6-8-5-10-7-12-8/h5,7H,3-4,6H2,1-2H3,(H,10,12)(H,11,14)
InChIKeyXENGLPHUCUKGFS-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.96
Rot. Bonds4

About 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea

1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea (PubChem CID 79161079) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
PubChem CID79161079
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
SMILESCCN(CC)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H16N4O/c1-3-13(4-2)9(14)11-6-8-5-10-7-12-8/h5,7H,3-4,6H2,1-2H3,(H,10,12)(H,11,14)
InChIKeyXENGLPHUCUKGFS-UHFFFAOYSA-N
XLogP0.96
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79287610
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1,1-diethyl-3-(1H-pyrazol-5-ylmethyl)urea
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N-(1H-imidazol-5-ylmethyl)-2-methylpent-2-enamide
CID 77075633
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
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CID 104628648
N-(1H-imidazol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 103725235
(2R)-2-amino-N-(1H-imidazol-5-ylmethyl)-3-methylbutanamide
CID 79014032
N-(1H-imidazol-5-ylmethyl)-2,6-dimethylbenzamide
CID 113258424
N-(1H-imidazol-5-ylmethyl)-5-methyloxolane-2-carboxamide
CID 81002876
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
2-(azetidin-3-ylidene)-N-(1H-imidazol-5-ylmethyl)propanamide
CID 116678252

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea?
The IUPAC name of 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea (CID 79161079) is 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea.
What is the SMILES notation for 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea?
The canonical SMILES for 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea is CCN(CC)C(=O)NCc1cnc[nH]1.
What is the InChIKey of 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea?
The InChIKey is XENGLPHUCUKGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-3-13(4-2)9(14)11-6-8-5-10-7-12-8/h5,7H,3-4,6H2,1-2H3,(H,10,12)(H,11,14).
What are the key properties of 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea?
1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea has a molecular weight of 196.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea is sourced from PubChem (CID 79161079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).