1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea

C22H25N3O2 — CID 20951259

IUPAC1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H25N3O2/c1-16-6-7-17(2)18(13-16)15-25-12-4-5-20(25)14-23-22(26)24-19-8-10-21(27-3)11-9-19/h4-13H,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyFHFXJHARMLXVPZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.48
Rot. Bonds6

About 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea

1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 20951259) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID20951259
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H25N3O2/c1-16-6-7-17(2)18(13-16)15-25-12-4-5-20(25)14-23-22(26)24-19-8-10-21(27-3)11-9-19/h4-13H,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyFHFXJHARMLXVPZ-UHFFFAOYSA-N
XLogP4.48
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294
1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951485
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 20951383
1-[(2,5-dimethylphenyl)methyl]-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7598610
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 20951376
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
N-[(2,5-dimethylphenyl)methyl]-2-[3-[(4-methoxyphenyl)carbamoylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 53161410
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide
CID 20963959

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea (CID 20951259) is 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is FHFXJHARMLXVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-6-7-17(2)18(13-16)15-25-12-4-5-20(25)14-23-22(26)24-19-8-10-21(27-3)11-9-19/h4-13H,14-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea?
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 363.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 20951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).