tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

C19H36N4O4 — CID 111818504

IUPACtert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCOCC2CCOCC2)CC1
InChIInChI=1S/C19H36N4O4/c1-19(2,3)27-18(24)23-10-8-22(9-11-23)17(20)21-7-4-12-26-15-16-5-13-25-14-6-16/h16H,4-15H2,1-3H3,(H2,20,21)
InChIKeyNWVGQYXLNVCVTN-UHFFFAOYSA-N
MW384.52 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111818504) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111818504
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCOCC2CCOCC2)CC1
InChIInChI=1S/C19H36N4O4/c1-19(2,3)27-18(24)23-10-8-22(9-11-23)17(20)21-7-4-12-26-15-16-5-13-25-14-6-16/h16H,4-15H2,1-3H3,(H2,20,21)
InChIKeyNWVGQYXLNVCVTN-UHFFFAOYSA-N
XLogP1.69
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 110033289
3-methyl-N'-[3-(oxan-4-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111818472
tert-butyl 3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467251
N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
CID 99849009
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111818504) is tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCOCC2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is NWVGQYXLNVCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-19(2,3)27-18(24)23-10-8-22(9-11-23)17(20)21-7-4-12-26-15-16-5-13-25-14-6-16/h16H,4-15H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111818504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).