1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea

C18H27N5O2 — CID 94970622

IUPAC1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
SMILESCOCCN(CCCc1ccccc1)C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C18H27N5O2/c1-15(17-21-19-14-22(17)2)20-18(24)23(12-13-25-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,20,24)/t15-/m0/s1
InChIKeyLJNIMPXKQQKCHS-HNNXBMFYSA-N
MW345.45 g/mol
LogP2.17
Rot. Bonds9

About 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea

1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea (PubChem CID 94970622) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
PubChem CID94970622
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
SMILESCOCCN(CCCc1ccccc1)C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C18H27N5O2/c1-15(17-21-19-14-22(17)2)20-18(24)23(12-13-25-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,20,24)/t15-/m0/s1
InChIKeyLJNIMPXKQQKCHS-HNNXBMFYSA-N
XLogP2.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea (CID 94970622) is 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea is COCCN(CCCc1ccccc1)C(=O)N[C@@H](C)c1nncn1C.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea?
The InChIKey is LJNIMPXKQQKCHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-15(17-21-19-14-22(17)2)20-18(24)23(12-13-25-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,20,24)/t15-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea?
1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea has a molecular weight of 345.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea is sourced from PubChem (CID 94970622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).