4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide

C13H20N4O — CID 61113965

IUPAC4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(N)cn1C
InChIInChI=1S/C13H20N4O/c1-10(2)8-17(6-4-5-14)13(18)12-7-11(15)9-16(12)3/h7,9-10H,4,6,8,15H2,1-3H3
InChIKeyATWOTMYLULIMDO-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.62
Rot. Bonds5

About 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide

4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide (PubChem CID 61113965) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
PubChem CID61113965
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(N)cn1C
InChIInChI=1S/C13H20N4O/c1-10(2)8-17(6-4-5-14)13(18)12-7-11(15)9-16(12)3/h7,9-10H,4,6,8,15H2,1-3H3
InChIKeyATWOTMYLULIMDO-UHFFFAOYSA-N
XLogP1.62
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63284940
4-amino-N-[2-(diethylamino)ethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61105477
4-amino-N-(2-amino-2-oxoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61110497
5-amino-N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 61114721
5-amino-N-(2-cyanoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61115858
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
4-amino-N,N-dibutyl-1-methylpyrrole-2-carboxamide
CID 43643260
4-amino-N-(2-cyanoethyl)-3-ethyl-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 66125119
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119189960
N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60656645
4-amino-1-methyl-N,N-dipentylpyrrole-2-carboxamide
CID 61108331
4-amino-N-(2-hydroxyethyl)-1-methyl-N-propylpyrrole-2-carboxamide
CID 61105245

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide (CID 61113965) is 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide is CC(C)CN(CCC#N)C(=O)c1cc(N)cn1C.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
The InChIKey is ATWOTMYLULIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)8-17(6-4-5-14)13(18)12-7-11(15)9-16(12)3/h7,9-10H,4,6,8,15H2,1-3H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide?
4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 61113965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).