methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C20H38N4O2 — CID 111253011

IUPACmethyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCCN1CCCCC1C/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-4-6-12-23-13-8-7-9-18(23)16-22-20(21-5-2)24-14-10-17(11-15-24)19(25)26-3/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeyLXBOVNWVSGFJBD-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.49
Rot. Bonds7

About methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253011) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253011
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Namemethyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCCN1CCCCC1C/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-4-6-12-23-13-8-7-9-18(23)16-22-20(21-5-2)24-14-10-17(11-15-24)19(25)26-3/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeyLXBOVNWVSGFJBD-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
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'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253197
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443733
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N-ethyl-N'-[(1-methylcyclopropyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 119161269
methyl 1-[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252670

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253011) is methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCCCN1CCCCC1C/N=C(\NCC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LXBOVNWVSGFJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-4-6-12-23-13-8-7-9-18(23)16-22-20(21-5-2)24-14-10-17(11-15-24)19(25)26-3/h17-18H,4-16H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-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'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).