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

C13H20N4O — CID 79104810

IUPACN-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
SMILESCCNC(CC)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C13H20N4O/c1-3-12(15-4-2)11-5-8-17(9-11)10-13(18)16-7-6-14/h5,8-9,12,15H,3-4,7,10H2,1-2H3,(H,16,18)
InChIKeyRVMNYOPEDOFDFT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.19
Rot. Bonds7

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

N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide (PubChem CID 79104810) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
PubChem CID79104810
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
SMILESCCNC(CC)c1ccn(CC(=O)NCC#N)c1
InChIInChI=1S/C13H20N4O/c1-3-12(15-4-2)11-5-8-17(9-11)10-13(18)16-7-6-14/h5,8-9,12,15H,3-4,7,10H2,1-2H3,(H,16,18)
InChIKeyRVMNYOPEDOFDFT-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
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-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105228
N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
CID 79099531
N-tert-butyl-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79105788
N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79108060
N-butyl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79105170
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
CID 79104425
4-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-N-methylbutanamide
CID 79105157
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79105506
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(3-methylbutyl)acetamide
CID 79105588
N-(cyclopropylmethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105595
N-(1-methoxypropan-2-yl)-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79109807
5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79105436

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide (CID 79104810) is N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide is CCNC(CC)c1ccn(CC(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide?
The InChIKey is RVMNYOPEDOFDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-12(15-4-2)11-5-8-17(9-11)10-13(18)16-7-6-14/h5,8-9,12,15H,3-4,7,10H2,1-2H3,(H,16,18).
What are the key properties of N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide?
N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide has a molecular weight of 248.33 g/mol, XLogP of 1.19, 7 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)propyl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 79104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).