methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate

C16H17N3O2 — CID 103202758

IUPACmethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H17N3O2/c1-11-4-5-15(14(6-11)16(20)21-3)18-9-12-7-13(8-17)19(2)10-12/h4-7,10,18H,9H2,1-3H3
InChIKeyVVMNLJKSSIRJFE-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate

methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate (PubChem CID 103202758) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
PubChem CID103202758
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H17N3O2/c1-11-4-5-15(14(6-11)16(20)21-3)18-9-12-7-13(8-17)19(2)10-12/h4-7,10,18H,9H2,1-3H3
InChIKeyVVMNLJKSSIRJFE-UHFFFAOYSA-N
XLogP2.60
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate (CID 103202758) is methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NCc1cc(C#N)n(C)c1.
What is the InChIKey of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate?
The InChIKey is VVMNLJKSSIRJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-4-5-15(14(6-11)16(20)21-3)18-9-12-7-13(8-17)19(2)10-12/h4-7,10,18H,9H2,1-3H3.
What are the key properties of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate?
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate has a molecular weight of 283.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate is sourced from PubChem (CID 103202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).