methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate

C23H25N3O3 — CID 20951247

IUPACmethyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1cccn1Cc1cc(C)ccc1C
InChIInChI=1S/C23H25N3O3/c1-16-10-11-17(2)18(13-16)15-26-12-6-7-19(26)14-24-23(28)25-21-9-5-4-8-20(21)22(27)29-3/h4-13H,14-15H2,1-3H3,(H2,24,25,28)
InChIKeyZMJXBUBYJONPPK-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate

methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate (PubChem CID 20951247) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
PubChem CID20951247
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1cccn1Cc1cc(C)ccc1C
InChIInChI=1S/C23H25N3O3/c1-16-10-11-17(2)18(13-16)15-26-12-6-7-19(26)14-24-23(28)25-21-9-5-4-8-20(21)22(27)29-3/h4-13H,14-15H2,1-3H3,(H2,24,25,28)
InChIKeyZMJXBUBYJONPPK-UHFFFAOYSA-N
XLogP4.26
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methoxyphenyl)urea
CID 20951259
1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294
methyl 2-[[1-[(2-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]benzoate
CID 7597894
1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951505
1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951485
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-(2-fluorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951349
1-(2-chlorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951311
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate (CID 20951247) is methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCc1cccn1Cc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is ZMJXBUBYJONPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-10-11-17(2)18(13-16)15-26-12-6-7-19(26)14-24-23(28)25-21-9-5-4-8-20(21)22(27)29-3/h4-13H,14-15H2,1-3H3,(H2,24,25,28).
What are the key properties of methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 20951247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).