methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate

C18H27N3O3 — CID 111252211

IUPACmethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOc1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H27N3O3/c1-19-18(21-12-9-15(10-13-21)17(22)23-2)20-11-6-14-24-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,19,20)
InChIKeyCTLYOUVELLKPNV-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.92
Rot. Bonds6

About methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252211) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252211
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOc1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H27N3O3/c1-19-18(21-12-9-15(10-13-21)17(22)23-2)20-11-6-14-24-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,19,20)
InChIKeyCTLYOUVELLKPNV-UHFFFAOYSA-N
XLogP1.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.92
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

ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252521
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111252211) is methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCOc1ccccc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CTLYOUVELLKPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-18(21-12-9-15(10-13-21)17(22)23-2)20-11-6-14-24-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.92, 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-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).