tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C17H35N5O2 — CID 111096436

IUPACtert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C17H35N5O2/c1-7-20(14(2)3)9-8-19-15(18)21-10-12-22(13-11-21)16(23)24-17(4,5)6/h14H,7-13H2,1-6H3,(H2,18,19)
InChIKeyWPYXIHJFQDRZFL-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111096436) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111096436
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Nametert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C17H35N5O2/c1-7-20(14(2)3)9-8-19-15(18)21-10-12-22(13-11-21)16(23)24-17(4,5)6/h14H,7-13H2,1-6H3,(H2,18,19)
InChIKeyWPYXIHJFQDRZFL-UHFFFAOYSA-N
XLogP1.58
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099187
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
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
tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823089
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111096436) is tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is CCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is WPYXIHJFQDRZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-7-20(14(2)3)9-8-19-15(18)21-10-12-22(13-11-21)16(23)24-17(4,5)6/h14H,7-13H2,1-6H3,(H2,18,19).
What are the key properties of tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111096436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).