butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate

C11H22N4O2 — CID 67426103

IUPACbutyl 2-(diaminomethylideneamino)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1N=C(N)N
InChIInChI=1S/C11H22N4O2/c1-2-3-8-17-11(16)15-7-5-4-6-9(15)14-10(12)13/h9H,2-8H2,1H3,(H4,12,13,14)
InChIKeyOGGIHFVYQYBNKB-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.01
Rot. Bonds4

About butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate

butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate (PubChem CID 67426103) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(diaminomethylideneamino)piperidine-1-carboxylate
PubChem CID67426103
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Namebutyl 2-(diaminomethylideneamino)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1N=C(N)N
InChIInChI=1S/C11H22N4O2/c1-2-3-8-17-11(16)15-7-5-4-6-9(15)14-10(12)13/h9H,2-8H2,1H3,(H4,12,13,14)
InChIKeyOGGIHFVYQYBNKB-UHFFFAOYSA-N
XLogP1.01
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.01
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate?
The IUPAC name of butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate (CID 67426103) is butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate.
What is the SMILES notation for butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate?
The canonical SMILES for butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate is CCCCOC(=O)N1CCCCC1N=C(N)N.
What is the InChIKey of butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate?
The InChIKey is OGGIHFVYQYBNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-2-3-8-17-11(16)15-7-5-4-6-9(15)14-10(12)13/h9H,2-8H2,1H3,(H4,12,13,14).
What are the key properties of butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate?
butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate is sourced from PubChem (CID 67426103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).