tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate

C16H32N4O2 — CID 110026921

IUPACtert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate
SMILESCC1CCCN(/C(N)=N/CCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N4O2/c1-13-8-7-11-20(12-13)14(17)18-9-5-6-10-19-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H2,17,18)(H,19,21)
InChIKeyZCBOGCMNHMTUHB-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate

tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate (PubChem CID 110026921) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate
PubChem CID110026921
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate
SMILESCC1CCCN(/C(N)=N/CCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N4O2/c1-13-8-7-11-20(12-13)14(17)18-9-5-6-10-19-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H2,17,18)(H,19,21)
InChIKeyZCBOGCMNHMTUHB-UHFFFAOYSA-N
XLogP2.34
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.34
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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Related Compounds

tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111070898
3-methyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111060279
N'-[4-(2-methoxyethoxy)butyl]-3-methylpiperidine-1-carboximidamide
CID 111095284
tert-butyl N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]carbamate;propane
CID 142306619
ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 111025639
N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 91642293
tert-butyl 3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032281
N'-[7-(dimethylamino)heptyl]-3-methylpiperidine-1-carboximidamide
CID 111084919
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
N'-[4-(diethylamino)butyl]-3-methylpiperidine-1-carboximidamide
CID 111060005
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate (CID 110026921) is tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate is CC1CCCN(/C(N)=N/CCCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate?
The InChIKey is ZCBOGCMNHMTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-13-8-7-11-20(12-13)14(17)18-9-5-6-10-19-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H2,17,18)(H,19,21).
What are the key properties of tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate?
tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate has a molecular weight of 312.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate is sourced from PubChem (CID 110026921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).