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

C20H32N6O2 — CID 111041439

IUPACtert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccnc(N3CCCC3)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)18(21)23-15-16-6-7-22-17(14-16)24-8-4-5-9-24/h6-7,14H,4-5,8-13,15H2,1-3H3,(H2,21,23)
InChIKeyAOBAGXGOXROINJ-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.05
Rot. Bonds3

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

tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111041439) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111041439
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Nametert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccnc(N3CCCC3)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)18(21)23-15-16-6-7-22-17(14-16)24-8-4-5-9-24/h6-7,14H,4-5,8-13,15H2,1-3H3,(H2,21,23)
InChIKeyAOBAGXGOXROINJ-UHFFFAOYSA-N
XLogP2.05
TPSA87.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.05
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'}

Analyze tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]morpholine-4-carboximidamide
CID 111041191
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111041259
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
3-methyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041232
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111041439) is tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccnc(N3CCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AOBAGXGOXROINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)18(21)23-15-16-6-7-22-17(14-16)24-8-4-5-9-24/h6-7,14H,4-5,8-13,15H2,1-3H3,(H2,21,23).
What are the key properties of tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 388.52 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111041439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).