ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H30IN5O2 — CID 111156284

IUPACethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Cn3ccnc3)cc2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-3-28-20(27)19-8-11-26(12-9-19)21(22-2)24-14-17-4-6-18(7-5-17)15-25-13-10-23-16-25;/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3,(H,22,24);1H
InChIKeyXBWMOMGKVQFXHT-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.90
Rot. Bonds6

About ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156284) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156284
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Nameethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Cn3ccnc3)cc2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-3-28-20(27)19-8-11-26(12-9-19)21(22-2)24-14-17-4-6-18(7-5-17)15-25-13-10-23-16-25;/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3,(H,22,24);1H
InChIKeyXBWMOMGKVQFXHT-UHFFFAOYSA-N
XLogP2.90
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.90
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-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154936
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N-[[4-(diethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156152
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442932
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157846
ethyl 1-[N'-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156200
ethyl 1-[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156274

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156284) is ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Cn3ccnc3)cc2)CC1.I.
What is the InChIKey of ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is XBWMOMGKVQFXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-3-28-20(27)19-8-11-26(12-9-19)21(22-2)24-14-17-4-6-18(7-5-17)15-25-13-10-23-16-25;/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3,(H,22,24);1H.
What are the key properties of ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).