methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C23H35N3O4 — CID 111254517

IUPACmethyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H35N3O4/c1-4-24-23(26-13-11-18(12-14-26)22(27)29-3)25-16-17-9-10-20(28-2)21(15-17)30-19-7-5-6-8-19/h9-10,15,18-19H,4-8,11-14,16H2,1-3H3,(H,24,25)
InChIKeyLHJFWPILXBUCGQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.37
Rot. Bonds7

About methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254517) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111254517
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Namemethyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H35N3O4/c1-4-24-23(26-13-11-18(12-14-26)22(27)29-3)25-16-17-9-10-20(28-2)21(15-17)30-19-7-5-6-8-19/h9-10,15,18-19H,4-8,11-14,16H2,1-3H3,(H,24,25)
InChIKeyLHJFWPILXBUCGQ-UHFFFAOYSA-N
XLogP3.37
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.37
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'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254986
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156455
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111254517) is methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LHJFWPILXBUCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-24-23(26-13-11-18(12-14-26)22(27)29-3)25-16-17-9-10-20(28-2)21(15-17)30-19-7-5-6-8-19/h9-10,15,18-19H,4-8,11-14,16H2,1-3H3,(H,24,25).
What are the key properties of methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).