1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea

C23H26ClN3O2 — CID 3992049

IUPAC1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H26ClN3O2/c1-18-7-5-9-20(15-18)25-23(28)27(13-14-29-2)17-21-10-6-12-26(21)16-19-8-3-4-11-22(19)24/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyCEFVNBPQXQTZCV-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.18
Rot. Bonds8

About 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea (PubChem CID 3992049) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
PubChem CID3992049
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H26ClN3O2/c1-18-7-5-9-20(15-18)25-23(28)27(13-14-29-2)17-21-10-6-12-26(21)16-19-8-3-4-11-22(19)24/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyCEFVNBPQXQTZCV-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-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
CID 3901462
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
CID 3946725
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4006632
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
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-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
CID 4041810
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea (CID 3992049) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea is COCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea?
The InChIKey is CEFVNBPQXQTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-18-7-5-9-20(15-18)25-23(28)27(13-14-29-2)17-21-10-6-12-26(21)16-19-8-3-4-11-22(19)24/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea?
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)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-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 3992049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).