tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate

C18H35N5O2 — CID 110989301

IUPACtert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CC1
InChIInChI=1S/C18H35N5O2/c1-5-19-16(21-15-7-8-15)20-9-6-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4/h15H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyBRQGOIOPIVXCNJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.65
Rot. Bonds6

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

tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate (PubChem CID 110989301) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
PubChem CID110989301
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Nametert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CC1
InChIInChI=1S/C18H35N5O2/c1-5-19-16(21-15-7-8-15)20-9-6-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4/h15H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyBRQGOIOPIVXCNJ-UHFFFAOYSA-N
XLogP1.65
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
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 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111317981
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate (CID 110989301) is tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate is CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CC1.
What is the InChIKey of tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The InChIKey is BRQGOIOPIVXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-5-19-16(21-15-7-8-15)20-9-6-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4/h15H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 110989301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).