methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C20H38N4O2 — CID 111254287

IUPACmethyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCN(C)C1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-4-21-20(24-15-11-17(12-16-24)19(25)26-3)22-13-8-14-23(2)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeySDDCUPHFKAMEHD-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.49
Rot. Bonds7

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

methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254287) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111254287
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Namemethyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCN(C)C1CCCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-4-21-20(24-15-11-17(12-16-24)19(25)26-3)22-13-8-14-23(2)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeySDDCUPHFKAMEHD-UHFFFAOYSA-N
XLogP2.49
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.49
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'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254457
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254748
ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157789

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111254287) is methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCN(C)C1CCCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is SDDCUPHFKAMEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-4-21-20(24-15-11-17(12-16-24)19(25)26-3)22-13-8-14-23(2)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).