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

C21H33N3O4 — CID 111253005

IUPACmethyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H33N3O4/c1-5-22-21(24-13-10-17(11-14-24)20(25)28-4)23-12-6-7-16-8-9-18(26-2)19(15-16)27-3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,22,23)
InChIKeyKTQCIODQOVOPPI-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.49
Rot. Bonds8

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

methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253005) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253005
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namemethyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H33N3O4/c1-5-22-21(24-13-10-17(11-14-24)20(25)28-4)23-12-6-7-16-8-9-18(26-2)19(15-16)27-3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,22,23)
InChIKeyKTQCIODQOVOPPI-UHFFFAOYSA-N
XLogP2.49
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111826088
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253367
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254986
methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253503
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253005) is methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KTQCIODQOVOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-22-21(24-13-10-17(11-14-24)20(25)28-4)23-12-6-7-16-8-9-18(26-2)19(15-16)27-3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,22,23).
What are the key properties of methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).