3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea

C16H23ClN4O2 — CID 97223423

IUPAC3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)N[C@@H](C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H23ClN4O2/c1-5-21(9-16(3,4)23)15(22)18-10(2)14-19-12-7-6-11(17)8-13(12)20-14/h6-8,10,23H,5,9H2,1-4H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyWLFVQMUIFSKBOI-JTQLQIEISA-N
MW338.84 g/mol
LogP3.08
Rot. Bonds5

About 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea

3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea (PubChem CID 97223423) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
PubChem CID97223423
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)N[C@@H](C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H23ClN4O2/c1-5-21(9-16(3,4)23)15(22)18-10(2)14-19-12-7-6-11(17)8-13(12)20-14/h6-8,10,23H,5,9H2,1-4H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyWLFVQMUIFSKBOI-JTQLQIEISA-N
XLogP3.08
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea (CID 97223423) is 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea is CCN(CC(C)(C)O)C(=O)N[C@@H](C)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is WLFVQMUIFSKBOI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-5-21(9-16(3,4)23)15(22)18-10(2)14-19-12-7-6-11(17)8-13(12)20-14/h6-8,10,23H,5,9H2,1-4H3,(H,18,22)(H,19,20)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 338.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 97223423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).