1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C17H28N6O — CID 111226091

IUPAC1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCCN/C(=N\C)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C17H28N6O/c1-3-8-21-17(19-2)22-11-13-6-4-9-20-16(13)23-10-5-7-14(12-23)15(18)24/h4,6,9,14H,3,5,7-8,10-12H2,1-2H3,(H2,18,24)(H2,19,21,22)
InChIKeyASEZFVOZJBBVRY-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.86
Rot. Bonds6

About 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111226091) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111226091
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCCN/C(=N\C)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C17H28N6O/c1-3-8-21-17(19-2)22-11-13-6-4-9-20-16(13)23-10-5-7-14(12-23)15(18)24/h4,6,9,14H,3,5,7-8,10-12H2,1-2H3,(H2,18,24)(H2,19,21,22)
InChIKeyASEZFVOZJBBVRY-UHFFFAOYSA-N
XLogP0.86
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111191986
1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111957361
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-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111575734
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'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111558035
1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111395791
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111226091) is 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCCN/C(=N\C)NCc1cccnc1N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is ASEZFVOZJBBVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-3-8-21-17(19-2)22-11-13-6-4-9-20-16(13)23-10-5-7-14(12-23)15(18)24/h4,6,9,14H,3,5,7-8,10-12H2,1-2H3,(H2,18,24)(H2,19,21,22).
What are the key properties of 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).