1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea

C23H26ClN3O2 — CID 3946725

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C23H26ClN3O2/c1-18-10-11-20(15-22(18)24)25-23(28)27(13-14-29-2)17-21-9-6-12-26(21)16-19-7-4-3-5-8-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyOWXAPYVOYGLOCA-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.18
Rot. Bonds8

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea (PubChem CID 3946725) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
PubChem CID3946725
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C23H26ClN3O2/c1-18-10-11-20(15-22(18)24)25-23(28)27(13-14-29-2)17-21-9-6-12-26(21)16-19-7-4-3-5-8-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyOWXAPYVOYGLOCA-UHFFFAOYSA-N
XLogP5.18
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 3992049
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3894969
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea
CID 20968813
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
N-[(1-benzylpyrrol-2-yl)methyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 42762712
3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-(2-methoxyethyl)urea
CID 3495765
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea (CID 3946725) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea is COCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea?
The InChIKey is OWXAPYVOYGLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-18-10-11-20(15-22(18)24)25-23(28)27(13-14-29-2)17-21-9-6-12-26(21)16-19-7-4-3-5-8-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea has a molecular weight of 411.93 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 3946725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).