tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate

C16H30N4O2 — CID 111824567

IUPACtert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H30N4O2/c1-5-16(6-7-16)12-18-13(17)19-8-10-20(11-9-19)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,17,18)
InChIKeyHGHSUTCPXKASQH-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111824567) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111824567
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H30N4O2/c1-5-16(6-7-16)12-18-13(17)19-8-10-20(11-9-19)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,17,18)
InChIKeyHGHSUTCPXKASQH-UHFFFAOYSA-N
XLogP2.04
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
N'-[(1-ethylcyclopropyl)methyl]piperidine-1-carboximidamide
CID 111824620
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
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'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111824567) is tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is HGHSUTCPXKASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-5-16(6-7-16)12-18-13(17)19-8-10-20(11-9-19)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,17,18).
What are the key properties of tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111824567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).