butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate

C12H20N2O2 — CID 55206978

IUPACbutyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate
SMILESCCCCOC(=O)CN(CCC#N)C1CC1
InChIInChI=1S/C12H20N2O2/c1-2-3-9-16-12(15)10-14(8-4-7-13)11-5-6-11/h11H,2-6,8-10H2,1H3
InChIKeyUFMXUIGPSZKGII-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.71
Rot. Bonds8

About butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate

butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate (PubChem CID 55206978) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate
PubChem CID55206978
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namebutyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate
SMILESCCCCOC(=O)CN(CCC#N)C1CC1
InChIInChI=1S/C12H20N2O2/c1-2-3-9-16-12(15)10-14(8-4-7-13)11-5-6-11/h11H,2-6,8-10H2,1H3
InChIKeyUFMXUIGPSZKGII-UHFFFAOYSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-butoxyethyl(cyclopropyl)amino]acetate
CID 62027220
butyl 2-[methyl-(4-methylcyclohexyl)amino]acetate
CID 54940545
3-[ethyl-(4-methylcyclohexyl)amino]propanenitrile
CID 62048384
butyl 2-[acetyl(cyclohexyl)amino]acetate
CID 57021801
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-cyclopropylamino]acetic acid
CID 104564790
2-[3-cyanopropyl(cyclopentyl)amino]acetamide
CID 55028706
3-[2-cyanoethyl(cyclopropyl)amino]-N,N-dimethylpropanamide
CID 55149424
methyl 2-[(2-butoxy-2-oxoethyl)-propylamino]acetate
CID 62012348
N-(2-cyanoethyl)-3-[2-cyanoethyl(cyclopropyl)amino]-N-methylpropanamide
CID 54996850
butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate
CID 79119526
(2S,3S)-2-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-methylpentanamide
CID 61157435
butyl 2-(dimethylamino)acetate;methane
CID 157088664

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate?
The IUPAC name of butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate (CID 55206978) is butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate.
What is the SMILES notation for butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate?
The canonical SMILES for butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate is CCCCOC(=O)CN(CCC#N)C1CC1.
What is the InChIKey of butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate?
The InChIKey is UFMXUIGPSZKGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-9-16-12(15)10-14(8-4-7-13)11-5-6-11/h11H,2-6,8-10H2,1H3.
What are the key properties of butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate?
butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate has a molecular weight of 224.30 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-cyanoethyl(cyclopropyl)amino]acetate is sourced from PubChem (CID 55206978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).