ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate

C24H27N3O4 — CID 20928441

IUPACethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccc(OC)cc3)c2C)c1
InChIInChI=1S/C24H27N3O4/c1-5-31-23(28)18-7-6-8-20(14-18)26-24(29)25-15-19-13-16(2)27(17(19)3)21-9-11-22(30-4)12-10-21/h6-14H,5,15H2,1-4H3,(H2,25,26,29)
InChIKeyQJXALPCPTUZFFM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.60
Rot. Bonds7

About ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate

ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 20928441) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
PubChem CID20928441
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccc(OC)cc3)c2C)c1
InChIInChI=1S/C24H27N3O4/c1-5-31-23(28)18-7-6-8-20(14-18)26-24(29)25-15-19-13-16(2)27(17(19)3)21-9-11-22(30-4)12-10-21/h6-14H,5,15H2,1-4H3,(H2,25,26,29)
InChIKeyQJXALPCPTUZFFM-UHFFFAOYSA-N
XLogP4.60
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
1-(3,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928430
methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928699
1-(2,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928452
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
1-(3-methoxyphenyl)-3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928656
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-[(4-methoxy-2-methylphenyl)carbamoylamino]benzoate
CID 46860218
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate (CID 20928441) is ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccc(OC)cc3)c2C)c1.
What is the InChIKey of ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The InChIKey is QJXALPCPTUZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-31-23(28)18-7-6-8-20(14-18)26-24(29)25-15-19-13-16(2)27(17(19)3)21-9-11-22(30-4)12-10-21/h6-14H,5,15H2,1-4H3,(H2,25,26,29).
What are the key properties of ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 20928441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).