1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea

C24H30N4O3 — CID 86967280

IUPAC1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea
SMILESCOCCn1nc(C)c(CNC(=O)Nc2ccc(OCc3ccccc3)cc2C)c1C
InChIInChI=1S/C24H30N4O3/c1-17-14-21(31-16-20-8-6-5-7-9-20)10-11-23(17)26-24(29)25-15-22-18(2)27-28(19(22)3)12-13-30-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,25,26,29)
InChIKeyCKCMVYMWZRXXBG-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.36
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea (PubChem CID 86967280) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea
PubChem CID86967280
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea
SMILESCOCCn1nc(C)c(CNC(=O)Nc2ccc(OCc3ccccc3)cc2C)c1C
InChIInChI=1S/C24H30N4O3/c1-17-14-21(31-16-20-8-6-5-7-9-20)10-11-23(17)26-24(29)25-15-22-18(2)27-28(19(22)3)12-13-30-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,25,26,29)
InChIKeyCKCMVYMWZRXXBG-UHFFFAOYSA-N
XLogP4.36
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethyl)-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 111424849
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)urea
CID 20964116
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 48519340
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171665
4-chloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyridine-2-carboxamide
CID 86846936
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273730
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
CID 86847204
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
N-(2-methyl-4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 3046011
2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 86846937
N-[3-(2-methoxyethoxy)phenyl]-2-methyl-4-phenylmethoxyaniline
CID 146295838

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea (CID 86967280) is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea is COCCn1nc(C)c(CNC(=O)Nc2ccc(OCc3ccccc3)cc2C)c1C.
What is the InChIKey of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea?
The InChIKey is CKCMVYMWZRXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-14-21(31-16-20-8-6-5-7-9-20)10-11-23(17)26-24(29)25-15-22-18(2)27-28(19(22)3)12-13-30-4/h5-11,14H,12-13,15-16H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea?
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea has a molecular weight of 422.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 86967280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).