tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C18H32N6O2 — CID 111817974

IUPACtert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)Cn1ccnc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N6O2/c1-14(2)13-24-7-6-20-15(24)12-21-16(19)22-8-10-23(11-9-22)17(25)26-18(3,4)5/h6-7,14H,8-13H2,1-5H3,(H2,19,21)
InChIKeyMLQIAWYJANPECV-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111817974) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111817974
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Nametert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)Cn1ccnc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N6O2/c1-14(2)13-24-7-6-20-15(24)12-21-16(19)22-8-10-23(11-9-22)17(25)26-18(3,4)5/h6-7,14H,8-13H2,1-5H3,(H2,19,21)
InChIKeyMLQIAWYJANPECV-UHFFFAOYSA-N
XLogP1.91
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111813625
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111041439
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111040483
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111817974) is tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)Cn1ccnc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is MLQIAWYJANPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-14(2)13-24-7-6-20-15(24)12-21-16(19)22-8-10-23(11-9-22)17(25)26-18(3,4)5/h6-7,14H,8-13H2,1-5H3,(H2,19,21).
What are the key properties of tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111817974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).