methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C19H38N4O2 — CID 111255043

IUPACmethyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H38N4O2/c1-5-20-19(21-13-9-7-6-8-10-14-22(2)3)23-15-11-17(12-16-23)18(24)25-4/h17H,5-16H2,1-4H3,(H,20,21)
InChIKeyITBGXAMGXNDEIH-UHFFFAOYSA-N
MW354.54 g/mol
LogP2.35
Rot. Bonds10

About methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255043) has the molecular formula C19H38N4O2 and a molecular weight of 354.54 g/mol. Its IUPAC name is methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111255043
Molecular FormulaC19H38N4O2
Molecular Weight354.54 g/mol
Exact Mass354.30
IUPAC Namemethyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H38N4O2/c1-5-20-19(21-13-9-7-6-8-10-14-22(2)3)23-15-11-17(12-16-23)18(24)25-4/h17H,5-16H2,1-4H3,(H,20,21)
InChIKeyITBGXAMGXNDEIH-UHFFFAOYSA-N
XLogP2.35
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 52.35
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-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
methyl 1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254457
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
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'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111255043) is methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCCCCCN(C)C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ITBGXAMGXNDEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2/c1-5-20-19(21-13-9-7-6-8-10-14-22(2)3)23-15-11-17(12-16-23)18(24)25-4/h17H,5-16H2,1-4H3,(H,20,21).
What are the key properties of methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).