tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate

C19H36N4O2 — CID 111210271

IUPACtert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1
InChIInChI=1S/C19H36N4O2/c1-15-6-10-22(11-7-15)17(20-5)21-14-16-8-12-23(13-9-16)18(24)25-19(2,3)4/h15-16H,6-14H2,1-5H3,(H,20,21)
InChIKeyVZULRLCHLKCQJA-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111210271) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111210271
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Nametert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1
InChIInChI=1S/C19H36N4O2/c1-15-6-10-22(11-7-15)17(20-5)21-14-16-8-12-23(13-9-16)18(24)25-19(2,3)4/h15-16H,6-14H2,1-5H3,(H,20,21)
InChIKeyVZULRLCHLKCQJA-UHFFFAOYSA-N
XLogP2.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.94
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'}

Analyze tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-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

ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945
tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111212044
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111210271) is tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(/NCC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1.
What is the InChIKey of tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VZULRLCHLKCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-15-6-10-22(11-7-15)17(20-5)21-14-16-8-12-23(13-9-16)18(24)25-19(2,3)4/h15-16H,6-14H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111210271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).