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

C12H18N4O — CID 79099531

IUPACN-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
SMILESCCNC(C)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C12H18N4O/c1-3-14-10(2)11-4-7-16(8-11)9-12(17)15-6-5-13/h4,7-8,10,14H,3,6,9H2,1-2H3,(H,15,17)
InChIKeyXHWQFYDAHBFSIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.80
Rot. Bonds6

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

N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide (PubChem CID 79099531) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
PubChem CID79099531
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
SMILESCCNC(C)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C12H18N4O/c1-3-14-10(2)11-4-7-16(8-11)9-12(17)15-6-5-13/h4,7-8,10,14H,3,6,9H2,1-2H3,(H,15,17)
InChIKeyXHWQFYDAHBFSIE-UHFFFAOYSA-N
XLogP0.80
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.80
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)propyl]pyrrol-1-yl]acetamide
CID 79104810
N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79108060
N-(cyanomethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105228
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetonitrile
CID 79099547
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
CID 79104425
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 79099870
4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
CID 79099532
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-(2-methylphenyl)acetamide
CID 79109003
N-(3-methoxypropyl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79098591
butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
CID 79099646
N-tert-butyl-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79105788
N-(2-cyanoethyl)-2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
CID 66406984

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide (CID 79099531) is N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide is CCNC(C)c1ccn(CC(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide?
The InChIKey is XHWQFYDAHBFSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-14-10(2)11-4-7-16(8-11)9-12(17)15-6-5-13/h4,7-8,10,14H,3,6,9H2,1-2H3,(H,15,17).
What are the key properties of N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide?
N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide has a molecular weight of 234.30 g/mol, XLogP of 0.80, 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-(ethylamino)ethyl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 79099531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).