N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide

C11H18N4O — CID 135480742

IUPACN-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide
SMILESCCC/N=C1\CCC(C(=O)NCCC#N)N1
InChIInChI=1S/C11H18N4O/c1-2-7-13-10-5-4-9(15-10)11(16)14-8-3-6-12/h9H,2-5,7-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyMBKIZLKOQNMIIA-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.58
Rot. Bonds5

About N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide

N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide (PubChem CID 135480742) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide
PubChem CID135480742
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide
SMILESCCC/N=C1\CCC(C(=O)NCCC#N)N1
InChIInChI=1S/C11H18N4O/c1-2-7-13-10-5-4-9(15-10)11(16)14-8-3-6-12/h9H,2-5,7-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyMBKIZLKOQNMIIA-UHFFFAOYSA-N
XLogP0.58
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-5-oxopyrrolidine-2-carboxamide
CID 515622
cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93317766
(1S)-N-(2-cyanoethyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 130628725
1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide
CID 166844219
N-(2-cyanoethyl)butanamide
CID 14899794
6-amino-N-(2-cyanoethyl)-2,3,4,5-tetrahydropyridine-2-carboxamide
CID 515628
(2S)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 94537622
N-(2-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126680
N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 110689650
5-oxo-N-[2-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethylamino]ethyl]pyrrolidine-2-carboxamide
CID 155810723
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 110689693

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide (CID 135480742) is N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide is CCC/N=C1\CCC(C(=O)NCCC#N)N1.
What is the InChIKey of N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide?
The InChIKey is MBKIZLKOQNMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-2-7-13-10-5-4-9(15-10)11(16)14-8-3-6-12/h9H,2-5,7-8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide?
N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide is sourced from PubChem (CID 135480742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).