1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H23N5O3 — CID 53499152

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc(OCCN(C)C(=O)NC(C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O3/c1-12(15-19-17-11-21(15)3)18-16(22)20(2)9-10-24-14-7-5-13(23-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,18,22)
InChIKeyLQCYFSDPOTUDDX-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.61
Rot. Bonds7

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

1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 53499152) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID53499152
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc(OCCN(C)C(=O)NC(C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O3/c1-12(15-19-17-11-21(15)3)18-16(22)20(2)9-10-24-14-7-5-13(23-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,18,22)
InChIKeyLQCYFSDPOTUDDX-UHFFFAOYSA-N
XLogP1.61
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 53499152) is 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is COc1ccc(OCCN(C)C(=O)NC(C)c2nncn2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is LQCYFSDPOTUDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-12(15-19-17-11-21(15)3)18-16(22)20(2)9-10-24-14-7-5-13(23-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,18,22).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 333.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 53499152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).