ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate

C17H24N6O3 — CID 168604204

IUPACethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C17H24N6O3/c1-2-26-15(25)11-6-5-9-23(10-11)14(24)12-7-3-4-8-13(12)21-17(20)22-16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H6,18,19,20,21,22)
InChIKeyUJVIKEMFMWANIH-UHFFFAOYSA-N
MW360.42 g/mol
LogP0.32
Rot. Bonds4

About ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate

ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate (PubChem CID 168604204) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
PubChem CID168604204
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Nameethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C17H24N6O3/c1-2-26-15(25)11-6-5-9-23(10-11)14(24)12-7-3-4-8-13(12)21-17(20)22-16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H6,18,19,20,21,22)
InChIKeyUJVIKEMFMWANIH-UHFFFAOYSA-N
XLogP0.32
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.32
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 (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate (CID 168604204) is ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2/N=C(\N)N=C(N)N)C1.
What is the InChIKey of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate?
The InChIKey is UJVIKEMFMWANIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-2-26-15(25)11-6-5-9-23(10-11)14(24)12-7-3-4-8-13(12)21-17(20)22-16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H6,18,19,20,21,22).
What are the key properties of ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate?
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 0.32, 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]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 168604204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).