1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C23H39IN6O2 — CID 111575734

IUPAC1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccnc1N1CCCC(C(N)=O)C1.I
InChIInChI=1S/C23H38N6O2.HI/c1-25-23(27-13-15-31-20-10-4-2-3-5-11-20)28-16-18-8-6-12-26-22(18)29-14-7-9-19(17-29)21(24)30;/h6,8,12,19-20H,2-5,7,9-11,13-17H2,1H3,(H2,24,30)(H2,25,27,28);1H
InChIKeyPKYQIKQRDRJOLU-UHFFFAOYSA-N
MW558.51 g/mol
LogP2.81
Rot. Bonds8

About 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111575734) has the molecular formula C23H39IN6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111575734
Molecular FormulaC23H39IN6O2
Molecular Weight558.51 g/mol
Exact Mass558.22
IUPAC Name1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccnc1N1CCCC(C(N)=O)C1.I
InChIInChI=1S/C23H38N6O2.HI/c1-25-23(27-13-15-31-20-10-4-2-3-5-11-20)28-16-18-8-6-12-26-22(18)29-14-7-9-19(17-29)21(24)30;/h6,8,12,19-20H,2-5,7,9-11,13-17H2,1H3,(H2,24,30)(H2,25,27,28);1H
InChIKeyPKYQIKQRDRJOLU-UHFFFAOYSA-N
XLogP2.81
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157
1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111191986
1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111568170
1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662
1-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111531436
1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111395791
1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111558035
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111575734) is 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1cccnc1N1CCCC(C(N)=O)C1.I.
What is the InChIKey of 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is PKYQIKQRDRJOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-25-23(27-13-15-31-20-10-4-2-3-5-11-20)28-16-18-8-6-12-26-22(18)29-14-7-9-19(17-29)21(24)30;/h6,8,12,19-20H,2-5,7,9-11,13-17H2,1H3,(H2,24,30)(H2,25,27,28);1H.
What are the key properties of 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).