methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate

C14H15N3O3 — CID 61117355

IUPACmethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(N)cn2C)cc1
InChIInChI=1S/C14H15N3O3/c1-17-8-10(15)7-12(17)13(18)16-11-5-3-9(4-6-11)14(19)20-2/h3-8H,15H2,1-2H3,(H,16,18)
InChIKeyHDVUHYKEANZUKF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate

methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate (PubChem CID 61117355) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
PubChem CID61117355
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(N)cn2C)cc1
InChIInChI=1S/C14H15N3O3/c1-17-8-10(15)7-12(17)13(18)16-11-5-3-9(4-6-11)14(19)20-2/h3-8H,15H2,1-2H3,(H,16,18)
InChIKeyHDVUHYKEANZUKF-UHFFFAOYSA-N
XLogP1.65
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61112295
4-amino-N-(4-carbamoylphenyl)-1-methylpyrrole-2-carboxamide
CID 43642890
methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
4-amino-N-[4-(2-hydroxyethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 61236398
4-amino-N-(3,5-dimethoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43642860
prop-2-enyl N-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]carbamate;hydrochloride
CID 171802265
methyl 4-[[4-(diethylsulfamoyl)-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 17411877
methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride
CID 135351170
4-amino-1-methyl-N-pyrimidin-5-ylpyrrole-2-carboxamide
CID 107587408
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114914536
methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
CID 159720051

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate (CID 61117355) is methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(N)cn2C)cc1.
What is the InChIKey of methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate?
The InChIKey is HDVUHYKEANZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17-8-10(15)7-12(17)13(18)16-11-5-3-9(4-6-11)14(19)20-2/h3-8H,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate?
methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate has a molecular weight of 273.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 61117355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).