ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H33IN4O4S — CID 110993664

IUPACethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.I
InChIInChI=1S/C21H32N4O4S.HI/c1-3-29-20(26)18-7-6-12-24(16-18)21(22-2)23-15-17-8-10-19(11-9-17)30(27,28)25-13-4-5-14-25;/h8-11,18H,3-7,12-16H2,1-2H3,(H,22,23);1H
InChIKeyRINIOAFITKSSAO-UHFFFAOYSA-N
MW564.49 g/mol
LogP2.44
Rot. Bonds6

About ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993664) has the molecular formula C21H33IN4O4S and a molecular weight of 564.49 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993664
Molecular FormulaC21H33IN4O4S
Molecular Weight564.49 g/mol
Exact Mass564.13
IUPAC Nameethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.I
InChIInChI=1S/C21H32N4O4S.HI/c1-3-29-20(26)18-7-6-12-24(16-18)21(22-2)23-15-17-8-10-19(11-9-17)30(27,28)25-13-4-5-14-25;/h8-11,18H,3-7,12-16H2,1-2H3,(H,22,23);1H
InChIKeyRINIOAFITKSSAO-UHFFFAOYSA-N
XLogP2.44
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 52.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 4-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163082
ethyl 1-[N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993138
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
ethyl 1-[N'-methyl-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993084
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992934

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993664) is ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is RINIOAFITKSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S.HI/c1-3-29-20(26)18-7-6-12-24(16-18)21(22-2)23-15-17-8-10-19(11-9-17)30(27,28)25-13-4-5-14-25;/h8-11,18H,3-7,12-16H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 564.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).