methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C21H31FN4O3 — CID 111254047

IUPACmethyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H31FN4O3/c1-23-21(26-9-7-17(8-10-26)20(27)28-2)24-15-19(25-11-13-29-14-12-25)16-3-5-18(22)6-4-16/h3-6,17,19H,7-15H2,1-2H3,(H,23,24)
InChIKeyYAKMJWNIHLKHQZ-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.66
Rot. Bonds5

About methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254047) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111254047
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Namemethyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H31FN4O3/c1-23-21(26-9-7-17(8-10-26)20(27)28-2)24-15-19(25-11-13-29-14-12-25)16-3-5-18(22)6-4-16/h3-6,17,19H,7-15H2,1-2H3,(H,23,24)
InChIKeyYAKMJWNIHLKHQZ-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.66
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

ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253175
methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255294
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211600

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111254047) is methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YAKMJWNIHLKHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-23-21(26-9-7-17(8-10-26)20(27)28-2)24-15-19(25-11-13-29-14-12-25)16-3-5-18(22)6-4-16/h3-6,17,19H,7-15H2,1-2H3,(H,23,24).
What are the key properties of methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).