3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

C23H24ClN3O — CID 3559001

IUPAC3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O/c1-3-14-27(23(28)25-21-12-10-20(24)11-13-21)17-22-9-6-15-26(22)16-19-8-5-4-7-18(19)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,28)
InChIKeyZWKVRIYKFBDZNQ-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.72
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 3559001) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID3559001
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O/c1-3-14-27(23(28)25-21-12-10-20(24)11-13-21)17-22-9-6-15-26(22)16-19-8-5-4-7-18(19)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,28)
InChIKeyZWKVRIYKFBDZNQ-UHFFFAOYSA-N
XLogP5.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 3559001) is 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is ZWKVRIYKFBDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-3-14-27(23(28)25-21-12-10-20(24)11-13-21)17-22-9-6-15-26(22)16-19-8-5-4-7-18(19)2/h3-13,15H,1,14,16-17H2,2H3,(H,25,28).
What are the key properties of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 393.92 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 3559001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).