ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

C26H29N3O3 — CID 3274368

IUPACethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H29N3O3/c1-4-16-29(26(31)27-23-14-12-21(13-15-23)25(30)32-5-2)19-24-11-8-17-28(24)18-22-10-7-6-9-20(22)3/h4,6-15,17H,1,5,16,18-19H2,2-3H3,(H,27,31)
InChIKeyAYGADCNKSOYVLM-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.24
Rot. Bonds9

About ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (PubChem CID 3274368) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
PubChem CID3274368
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H29N3O3/c1-4-16-29(26(31)27-23-14-12-21(13-15-23)25(30)32-5-2)19-24-11-8-17-28(24)18-22-10-7-6-9-20(22)3/h4,6-15,17H,1,5,16,18-19H2,2-3H3,(H,27,31)
InChIKeyAYGADCNKSOYVLM-UHFFFAOYSA-N
XLogP5.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 3283390
N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4209279
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 42790386
3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42663183

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (CID 3274368) is ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The InChIKey is AYGADCNKSOYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-16-29(26(31)27-23-14-12-21(13-15-23)25(30)32-5-2)19-24-11-8-17-28(24)18-22-10-7-6-9-20(22)3/h4,6-15,17H,1,5,16,18-19H2,2-3H3,(H,27,31).
What are the key properties of ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is sourced from PubChem (CID 3274368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).