methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate

C17H32N4O2 — CID 111252477

IUPACmethyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-18-17(19-9-3-4-10-20-11-5-6-12-20)21-13-7-15(8-14-21)16(22)23-2/h15H,3-14H2,1-2H3,(H,18,19)
InChIKeyZZVCEIZOHNGXGR-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.32
Rot. Bonds6

About methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252477) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252477
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Namemethyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-18-17(19-9-3-4-10-20-11-5-6-12-20)21-13-7-15(8-14-21)16(22)23-2/h15H,3-14H2,1-2H3,(H,18,19)
InChIKeyZZVCEIZOHNGXGR-UHFFFAOYSA-N
XLogP1.32
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253935
methyl 1-[N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252016
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252969
methyl 1-[N-[4-(diethylamino)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253494
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
methyl 1-[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254878
ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252452

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate (CID 111252477) is methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCCN1CCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZZVCEIZOHNGXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-18-17(19-9-3-4-10-20-11-5-6-12-20)21-13-7-15(8-14-21)16(22)23-2/h15H,3-14H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).