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

C23H25N3O4 — CID 20928699

IUPACmethyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccccc3OC)c2C)c1
InChIInChI=1S/C23H25N3O4/c1-15-12-18(16(2)26(15)20-10-5-6-11-21(20)29-3)14-24-23(28)25-19-9-7-8-17(13-19)22(27)30-4/h5-13H,14H2,1-4H3,(H2,24,25,28)
InChIKeyLOQDPPVJMBYORJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.21
Rot. Bonds6

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

methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 20928699) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
PubChem CID20928699
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccccc3OC)c2C)c1
InChIInChI=1S/C23H25N3O4/c1-15-12-18(16(2)26(15)20-10-5-6-11-21(20)29-3)14-24-23(28)25-19-9-7-8-17(13-19)22(27)30-4/h5-13H,14H2,1-4H3,(H2,24,25,28)
InChIKeyLOQDPPVJMBYORJ-UHFFFAOYSA-N
XLogP4.21
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928656
ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928441
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 20928479
[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 39247985
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 3-[[2-[(2,6-dimethoxybenzoyl)amino]acetyl]amino]benzoate
CID 112999873
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
CID 108884001
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate (CID 20928699) is methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2cc(C)n(-c3ccccc3OC)c2C)c1.
What is the InChIKey of methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
The InChIKey is LOQDPPVJMBYORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-12-18(16(2)26(15)20-10-5-6-11-21(20)29-3)14-24-23(28)25-19-9-7-8-17(13-19)22(27)30-4/h5-13H,14H2,1-4H3,(H2,24,25,28).
What are the key properties of methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate?
methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 20928699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).