methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate

C17H18N4O3 — CID 168546533

IUPACmethyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(C)cc1NC(C)=O
InChIInChI=1S/C17H18N4O3/c1-9-5-13(20-11(3)22)14(6-10(9)2)21-8-12(7-18)15(19)16(21)17(23)24-4/h5-6,8H,19H2,1-4H3,(H,20,22)
InChIKeyQTSPLSUJLDNAQZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.29
Rot. Bonds3

About methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168546533) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168546533
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(C)cc1NC(C)=O
InChIInChI=1S/C17H18N4O3/c1-9-5-13(20-11(3)22)14(6-10(9)2)21-8-12(7-18)15(19)16(21)17(23)24-4/h5-6,8H,19H2,1-4H3,(H,20,22)
InChIKeyQTSPLSUJLDNAQZ-UHFFFAOYSA-N
XLogP2.29
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549867
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (CID 168546533) is methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(C)cc1NC(C)=O.
What is the InChIKey of methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is QTSPLSUJLDNAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9-5-13(20-11(3)22)14(6-10(9)2)21-8-12(7-18)15(19)16(21)17(23)24-4/h5-6,8H,19H2,1-4H3,(H,20,22).
What are the key properties of methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).