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

C24H26ClN3O — CID 3694254

IUPAC3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H26ClN3O/c1-4-13-28(24(29)26-21-12-11-19(3)23(25)15-21)17-22-10-7-14-27(22)16-20-9-6-5-8-18(20)2/h4-12,14-15H,1,13,16-17H2,2-3H3,(H,26,29)
InChIKeyVXRNPKOBCDYAFD-UHFFFAOYSA-N
MW407.95 g/mol
LogP6.03
Rot. Bonds7

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

3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 3694254) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID3694254
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H26ClN3O/c1-4-13-28(24(29)26-21-12-11-19(3)23(25)15-21)17-22-10-7-14-27(22)16-20-9-6-5-8-18(20)2/h4-12,14-15H,1,13,16-17H2,2-3H3,(H,26,29)
InChIKeyVXRNPKOBCDYAFD-UHFFFAOYSA-N
XLogP6.03
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.03
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-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
CID 3946725
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 3694254) is 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is VXRNPKOBCDYAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-4-13-28(24(29)26-21-12-11-19(3)23(25)15-21)17-22-10-7-14-27(22)16-20-9-6-5-8-18(20)2/h4-12,14-15H,1,13,16-17H2,2-3H3,(H,26,29).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 407.95 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 3694254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).