methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C23H36N4O3 — CID 111253175

IUPACmethyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H36N4O3/c1-24-23(27-15-11-19(12-16-27)22(28)30-3)25-17-21(26-13-5-4-6-14-26)18-7-9-20(29-2)10-8-18/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,25)
InChIKeyCPSNKKKHZUDBFQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.68
Rot. Bonds6

About methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253175) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253175
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Namemethyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H36N4O3/c1-24-23(27-15-11-19(12-16-27)22(28)30-3)25-17-21(26-13-5-4-6-14-26)18-7-9-20(29-2)10-8-18/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,25)
InChIKeyCPSNKKKHZUDBFQ-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.68
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'}

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Related Compounds

methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254047
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156514
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
1-(2,2-dimethylpropanoyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 55364403
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253175) is methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CPSNKKKHZUDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-24-23(27-15-11-19(12-16-27)22(28)30-3)25-17-21(26-13-5-4-6-14-26)18-7-9-20(29-2)10-8-18/h7-10,19,21H,4-6,11-17H2,1-3H3,(H,24,25).
What are the key properties of methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).