tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C20H31N5O3 — CID 111086455

IUPACtert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(OCC3CC3)nc2)CC1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(26)25-10-8-24(9-11-25)18(21)23-13-16-6-7-17(22-12-16)27-14-15-4-5-15/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H2,21,23)
InChIKeyKGBBBIXZPGBALJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111086455) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111086455
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(OCC3CC3)nc2)CC1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(26)25-10-8-24(9-11-25)18(21)23-13-16-6-7-17(22-12-16)27-14-15-4-5-15/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H2,21,23)
InChIKeyKGBBBIXZPGBALJ-UHFFFAOYSA-N
XLogP2.24
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.24
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'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111051370
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]guanidine
CID 110917758
tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111053255
tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111049327
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111086455) is tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(OCC3CC3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is KGBBBIXZPGBALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-20(2,3)28-19(26)25-10-8-24(9-11-25)18(21)23-13-16-6-7-17(22-12-16)27-14-15-4-5-15/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H2,21,23).
What are the key properties of tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111086455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).