N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide

C12H20N4O2 — CID 12502631

IUPACN-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide
SMILESCCCCNC(=O)C/C(=N\C#N)N1CCOCC1
InChIInChI=1S/C12H20N4O2/c1-2-3-4-14-12(17)9-11(15-10-13)16-5-7-18-8-6-16/h2-9H2,1H3,(H,14,17)/b15-11+
InChIKeyCRUPOJXPKGBJHY-RVDMUPIBSA-N
MW252.32 g/mol
LogP0.50
Rot. Bonds5

About N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide

N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide (PubChem CID 12502631) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide
PubChem CID12502631
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide
SMILESCCCCNC(=O)C/C(=N\C#N)N1CCOCC1
InChIInChI=1S/C12H20N4O2/c1-2-3-4-14-12(17)9-11(15-10-13)16-5-7-18-8-6-16/h2-9H2,1H3,(H,14,17)/b15-11+
InChIKeyCRUPOJXPKGBJHY-RVDMUPIBSA-N
XLogP0.50
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide?
The IUPAC name of N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide (CID 12502631) is N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide is CCCCNC(=O)C/C(=N\C#N)N1CCOCC1.
What is the InChIKey of N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide?
The InChIKey is CRUPOJXPKGBJHY-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-3-4-14-12(17)9-11(15-10-13)16-5-7-18-8-6-16/h2-9H2,1H3,(H,14,17)/b15-11+.
What are the key properties of N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide?
N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide has a molecular weight of 252.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-cyanoimino-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 12502631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).