methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H31IN4O4 — CID 111254680

IUPACmethyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H30N4O4.HI/c1-4-20-19(23-10-7-15(8-11-23)18(24)26-3)22-14-16-6-5-9-21-17(16)27-13-12-25-2;/h5-6,9,15H,4,7-8,10-14H2,1-3H3,(H,20,22);1H
InChIKeyBNLAYTJKDHXVQN-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.08
Rot. Bonds8

About methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254680) has the molecular formula C19H31IN4O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254680
Molecular FormulaC19H31IN4O4
Molecular Weight506.39 g/mol
Exact Mass506.14
IUPAC Namemethyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H30N4O4.HI/c1-4-20-19(23-10-7-15(8-11-23)18(24)26-3)22-14-16-6-5-9-21-17(16)27-13-12-25-2;/h5-6,9,15H,4,7-8,10-14H2,1-3H3,(H,20,22);1H
InChIKeyBNLAYTJKDHXVQN-UHFFFAOYSA-N
XLogP2.08
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254366
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254367
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111144450
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749678
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740822

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254680) is methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BNLAYTJKDHXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4.HI/c1-4-20-19(23-10-7-15(8-11-23)18(24)26-3)22-14-16-6-5-9-21-17(16)27-13-12-25-2;/h5-6,9,15H,4,7-8,10-14H2,1-3H3,(H,20,22);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).