ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate

C24H27N3O3 — CID 20928544

IUPACethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C24H27N3O3/c1-5-30-23(28)19-9-7-10-21(14-19)26-24(29)25-15-20-13-17(3)27(18(20)4)22-11-6-8-16(2)12-22/h6-14H,5,15H2,1-4H3,(H2,25,26,29)
InChIKeyHJIHMZYHDPSKKM-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.90
Rot. Bonds6

About ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate

ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 20928544) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
PubChem CID20928544
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nameethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C24H27N3O3/c1-5-30-23(28)19-9-7-10-21(14-19)26-24(29)25-15-20-13-17(3)27(18(20)4)22-11-6-8-16(2)12-22/h6-14H,5,15H2,1-4H3,(H2,25,26,29)
InChIKeyHJIHMZYHDPSKKM-UHFFFAOYSA-N
XLogP4.90
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928441
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 20928533
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928699
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
CID 20928550
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate (CID 20928544) is ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1.
What is the InChIKey of ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate?
The InChIKey is HJIHMZYHDPSKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-30-23(28)19-9-7-10-21(14-19)26-24(29)25-15-20-13-17(3)27(18(20)4)22-11-6-8-16(2)12-22/h6-14H,5,15H2,1-4H3,(H2,25,26,29).
What are the key properties of ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate?
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 20928544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).