ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate

C16H24N6O2 — CID 168606075

IUPACethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C16H24N6O2/c1-2-24-14(23)11-7-9-22(10-8-11)13-6-4-3-5-12(13)20-16(19)21-15(17)18/h3-6,11H,2,7-10H2,1H3,(H6,17,18,19,20,21)
InChIKeyDGVZVCKYXMUEAX-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.69
Rot. Bonds4

About ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate (PubChem CID 168606075) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
PubChem CID168606075
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Nameethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C16H24N6O2/c1-2-24-14(23)11-7-9-22(10-8-11)13-6-4-3-5-12(13)20-16(19)21-15(17)18/h3-6,11H,2,7-10H2,1H3,(H6,17,18,19,20,21)
InChIKeyDGVZVCKYXMUEAX-UHFFFAOYSA-N
XLogP0.69
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
CID 168604204
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CID 169342070
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
CID 169367907
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CID 172774199
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl 1-[2-(5-formylfuran-2-yl)phenyl]piperidine-4-carboxylate
CID 169336252
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
ethyl 1-[(2-pyrrolidin-1-ylphenyl)methylcarbamoyl]piperidine-4-carboxylate
CID 60580696
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate (CID 168606075) is ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2/N=C(\N)N=C(N)N)CC1.
What is the InChIKey of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is DGVZVCKYXMUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-2-24-14(23)11-7-9-22(10-8-11)13-6-4-3-5-12(13)20-16(19)21-15(17)18/h3-6,11H,2,7-10H2,1H3,(H6,17,18,19,20,21).
What are the key properties of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 332.41 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168606075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).