methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C22H36N4O2 — CID 111254807

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36N4O2/c1-6-17-8-10-18(11-9-17)20(25(3)4)16-24-22(23-7-2)26-14-12-19(13-15-26)21(27)28-5/h8-11,19-20H,6-7,12-16H2,1-5H3,(H,23,24)
InChIKeyDUTULPQAHVKKDX-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.70
Rot. Bonds7

About methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254807) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111254807
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36N4O2/c1-6-17-8-10-18(11-9-17)20(25(3)4)16-24-22(23-7-2)26-14-12-19(13-15-26)21(27)28-5/h8-11,19-20H,6-7,12-16H2,1-5H3,(H,23,24)
InChIKeyDUTULPQAHVKKDX-UHFFFAOYSA-N
XLogP2.70
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.70
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'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253466
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647
4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963417
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727271
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
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'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111254807) is methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is DUTULPQAHVKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-6-17-8-10-18(11-9-17)20(25(3)4)16-24-22(23-7-2)26-14-12-19(13-15-26)21(27)28-5/h8-11,19-20H,6-7,12-16H2,1-5H3,(H,23,24).
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).