N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide

C12H17N3O2 — CID 79108060

IUPACN-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
SMILESCCCC(O)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C12H17N3O2/c1-2-3-11(16)10-4-7-15(8-10)9-12(17)14-6-5-13/h4,7-8,11,16H,2-3,6,9H2,1H3,(H,14,17)
InChIKeyZLBPULLIGBQJAP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.96
Rot. Bonds6

About N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide

N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide (PubChem CID 79108060) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
PubChem CID79108060
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
SMILESCCCC(O)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C12H17N3O2/c1-2-3-11(16)10-4-7-15(8-10)9-12(17)14-6-5-13/h4,7-8,11,16H,2-3,6,9H2,1H3,(H,14,17)
InChIKeyZLBPULLIGBQJAP-UHFFFAOYSA-N
XLogP0.96
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
CID 79099531
N-(cyanomethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105228
N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79104810
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
CID 79104425
N-(2-bromophenyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79109826
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
2-[3-(1-hydroxybutyl)pyrrol-1-yl]-N-(3-methylphenyl)acetamide
CID 79109983
N-(2-methoxyethyl)-2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetamide
CID 79107959
5-[3-(1-hydroxybutyl)pyrrol-1-yl]pentan-1-ol
CID 79109219
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
CID 114266638
1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
CID 104809209
1-(1-but-2-enylpyrrol-3-yl)butan-1-ol
CID 79109051

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide (CID 79108060) is N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide is CCCC(O)c1ccn(CC(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide?
The InChIKey is ZLBPULLIGBQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-11(16)10-4-7-15(8-10)9-12(17)14-6-5-13/h4,7-8,11,16H,2-3,6,9H2,1H3,(H,14,17).
What are the key properties of N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide?
N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide has a molecular weight of 235.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide is sourced from PubChem (CID 79108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).