2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide

C13H20N4O — CID 79096954

IUPAC2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)C(N)c1ccn(CC(=O)NCCC#N)c1
InChIInChI=1S/C13H20N4O/c1-10(2)13(15)11-4-7-17(8-11)9-12(18)16-6-3-5-14/h4,7-8,10,13H,3,6,9,15H2,1-2H3,(H,16,18)
InChIKeyDMOKEOFAJFYDJB-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.17
Rot. Bonds6

About 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide

2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide (PubChem CID 79096954) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide
PubChem CID79096954
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)C(N)c1ccn(CC(=O)NCCC#N)c1
InChIInChI=1S/C13H20N4O/c1-10(2)13(15)11-4-7-17(8-11)9-12(18)16-6-3-5-14/h4,7-8,10,13H,3,6,9,15H2,1-2H3,(H,16,18)
InChIKeyDMOKEOFAJFYDJB-UHFFFAOYSA-N
XLogP1.17
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide (CID 79096954) is 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide is CC(C)C(N)c1ccn(CC(=O)NCCC#N)c1.
What is the InChIKey of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide?
The InChIKey is DMOKEOFAJFYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)13(15)11-4-7-17(8-11)9-12(18)16-6-3-5-14/h4,7-8,10,13H,3,6,9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide?
2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide has a molecular weight of 248.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 79096954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).