2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide

C15H20N4O — CID 43460655

IUPAC2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C15H20N4O/c16-8-1-9-18-15(20)11-19(14-6-7-14)10-12-2-4-13(17)5-3-12/h2-5,14H,1,6-7,9-11,17H2,(H,18,20)
InChIKeyKKGYMEBDLKUJIQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.26
Rot. Bonds7

About 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide

2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide (PubChem CID 43460655) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide
PubChem CID43460655
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C15H20N4O/c16-8-1-9-18-15(20)11-19(14-6-7-14)10-12-2-4-13(17)5-3-12/h2-5,14H,1,6-7,9-11,17H2,(H,18,20)
InChIKeyKKGYMEBDLKUJIQ-UHFFFAOYSA-N
XLogP1.26
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide (CID 43460655) is 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CN(Cc1ccc(N)cc1)C1CC1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide?
The InChIKey is KKGYMEBDLKUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-8-1-9-18-15(20)11-19(14-6-7-14)10-12-2-4-13(17)5-3-12/h2-5,14H,1,6-7,9-11,17H2,(H,18,20).
What are the key properties of 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide?
2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide has a molecular weight of 272.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-cyclopropylamino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 43460655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).