methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C22H36N4O4 — CID 111252647

IUPACmethyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36N4O4/c1-7-23-22(26-12-10-16(11-13-26)21(27)30-6)24-15-18(25(2)3)17-8-9-19(28-4)20(14-17)29-5/h8-9,14,16,18H,7,10-13,15H2,1-6H3,(H,23,24)
InChIKeyBJDDHJIEOBSGCF-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.16
Rot. Bonds8

About methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252647) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252647
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Namemethyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36N4O4/c1-7-23-22(26-12-10-16(11-13-26)21(27)30-6)24-15-18(25(2)3)17-8-9-19(28-4)20(14-17)29-5/h8-9,14,16,18H,7,10-13,15H2,1-6H3,(H,23,24)
InChIKeyBJDDHJIEOBSGCF-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254807
methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253466
N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144981
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111980029
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255178

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111252647) is methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is BJDDHJIEOBSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-7-23-22(26-12-10-16(11-13-26)21(27)30-6)24-15-18(25(2)3)17-8-9-19(28-4)20(14-17)29-5/h8-9,14,16,18H,7,10-13,15H2,1-6H3,(H,23,24).
What are the key properties of methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).