tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride

C11H23ClN4O2 — CID 67427139

IUPACtert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(N=C(N)N)C1.Cl
InChIInChI=1S/C11H22N4O2.ClH/c1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h8H,4-7H2,1-3H3,(H4,12,13,14);1H
InChIKeyCZAPXVBBFSZXKT-UHFFFAOYSA-N
MW278.78 g/mol
LogP1.08
Rot. Bonds1

About tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride

tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride (PubChem CID 67427139) has the molecular formula C11H23ClN4O2 and a molecular weight of 278.78 g/mol. Its IUPAC name is tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
PubChem CID67427139
Molecular FormulaC11H23ClN4O2
Molecular Weight278.78 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(N=C(N)N)C1.Cl
InChIInChI=1S/C11H22N4O2.ClH/c1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h8H,4-7H2,1-3H3,(H4,12,13,14);1H
InChIKeyCZAPXVBBFSZXKT-UHFFFAOYSA-N
XLogP1.08
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
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tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
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tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-azidoazepane-1-carboxylate
CID 151358717
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl 3-(2-amino-1-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 57161982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride (CID 67427139) is tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCCC(N=C(N)N)C1.Cl.
What is the InChIKey of tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride?
The InChIKey is CZAPXVBBFSZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2.ClH/c1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h8H,4-7H2,1-3H3,(H4,12,13,14);1H.
What are the key properties of tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride?
tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67427139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).