tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate

C19H37N5O2 — CID 111070898

IUPACtert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCC1CCCN(/C(N)=N/CCCN2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H37N5O2/c1-16-7-5-10-24(15-16)17(20)21-8-6-9-22-11-13-23(14-12-22)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21)
InChIKeyCKFJHCUSIZQHEV-UHFFFAOYSA-N
MW367.54 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate (PubChem CID 111070898) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
PubChem CID111070898
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Nametert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCC1CCCN(/C(N)=N/CCCN2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H37N5O2/c1-16-7-5-10-24(15-16)17(20)21-8-6-9-22-11-13-23(14-12-22)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21)
InChIKeyCKFJHCUSIZQHEV-UHFFFAOYSA-N
XLogP1.98
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
3-methyl-N'-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide
CID 111034873
tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate
CID 110026921
3-methyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111060279
tert-butyl 3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032281
tert-butyl 4-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111146045
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 111025639
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 91642293
tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 110033289
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate (CID 111070898) is tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate is CC1CCCN(/C(N)=N/CCCN2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate?
The InChIKey is CKFJHCUSIZQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-16-7-5-10-24(15-16)17(20)21-8-6-9-22-11-13-23(14-12-22)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21).
What are the key properties of tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate has a molecular weight of 367.54 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 111070898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).