N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide

C13H20N4O — CID 66406984

IUPACN-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
SMILESCC(C)NCc1ccn(CC(=O)NCCC#N)c1
InChIInChI=1S/C13H20N4O/c1-11(2)16-8-12-4-7-17(9-12)10-13(18)15-6-3-5-14/h4,7,9,11,16H,3,6,8,10H2,1-2H3,(H,15,18)
InChIKeyONBKSFJMUZCSLI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.02
Rot. Bonds7

About N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide

N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide (PubChem CID 66406984) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
PubChem CID66406984
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
SMILESCC(C)NCc1ccn(CC(=O)NCCC#N)c1
InChIInChI=1S/C13H20N4O/c1-11(2)16-8-12-4-7-17(9-12)10-13(18)15-6-3-5-14/h4,7,9,11,16H,3,6,8,10H2,1-2H3,(H,15,18)
InChIKeyONBKSFJMUZCSLI-UHFFFAOYSA-N
XLogP1.02
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.02
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 N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide (CID 66406984) is N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide is CC(C)NCc1ccn(CC(=O)NCCC#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide?
The InChIKey is ONBKSFJMUZCSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(2)16-8-12-4-7-17(9-12)10-13(18)15-6-3-5-14/h4,7,9,11,16H,3,6,8,10H2,1-2H3,(H,15,18).
What are the key properties of N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide?
N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide has a molecular weight of 248.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 66406984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).