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

C20H31N3O3 — CID 111254519

IUPACmethyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOC(C)c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O3/c1-16(17-8-5-4-6-9-17)26-15-7-12-22-20(21-2)23-13-10-18(11-14-23)19(24)25-3/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,21,22)
InChIKeyVSIHXLVUAWFCSZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.61
Rot. Bonds7

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

methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254519) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254519
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOC(C)c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O3/c1-16(17-8-5-4-6-9-17)26-15-7-12-22-20(21-2)23-13-10-18(11-14-23)19(24)25-3/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,21,22)
InChIKeyVSIHXLVUAWFCSZ-UHFFFAOYSA-N
XLogP2.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.61
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-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylate
CID 87012839
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252521
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylic acid
CID 119907220

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254519) is methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCOC(C)c1ccccc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VSIHXLVUAWFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(17-8-5-4-6-9-17)26-15-7-12-22-20(21-2)23-13-10-18(11-14-23)19(24)25-3/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.61, 7 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-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).