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

C20H32FIN4O2 — CID 111253466

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31FN4O2.HI/c1-5-22-20(25-12-10-16(11-13-25)19(26)27-4)23-14-18(24(2)3)15-6-8-17(21)9-7-15;/h6-9,16,18H,5,10-14H2,1-4H3,(H,22,23);1H
InChIKeyKYGKFDMCOTZADZ-UHFFFAOYSA-N
MW506.40 g/mol
LogP2.90
Rot. Bonds6

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

methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253466) has the molecular formula C20H32FIN4O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253466
Molecular FormulaC20H32FIN4O2
Molecular Weight506.40 g/mol
Exact Mass506.16
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H31FN4O2.HI/c1-5-22-20(25-12-10-16(11-13-25)19(26)27-4)23-14-18(24(2)3)15-6-8-17(21)9-7-15;/h6-9,16,18H,5,10-14H2,1-4H3,(H,22,23);1H
InChIKeyKYGKFDMCOTZADZ-UHFFFAOYSA-N
XLogP2.90
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 52.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254807
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
methyl 1-[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254438
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255178
4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963417

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253466) is methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is KYGKFDMCOTZADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2.HI/c1-5-22-20(25-12-10-16(11-13-25)19(26)27-4)23-14-18(24(2)3)15-6-8-17(21)9-7-15;/h6-9,16,18H,5,10-14H2,1-4H3,(H,22,23);1H.
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 2.90, 6 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-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).