1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H38N6O — CID 111558035

IUPAC1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C23H38N6O/c1-17-6-3-7-18(14-17)10-12-27-23(25-2)28-15-19-8-4-11-26-22(19)29-13-5-9-20(16-29)21(24)30/h4,8,11,17-18,20H,3,5-7,9-10,12-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyRFADIZJDMSZXFW-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.66
Rot. Bonds7

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

1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111558035) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111558035
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C23H38N6O/c1-17-6-3-7-18(14-17)10-12-27-23(25-2)28-15-19-8-4-11-26-22(19)29-13-5-9-20(16-29)21(24)30/h4,8,11,17-18,20H,3,5-7,9-10,12-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyRFADIZJDMSZXFW-UHFFFAOYSA-N
XLogP2.66
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.66
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'}

Analyze 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
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-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111395791
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111575734
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
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-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111558035) is 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is C/N=C(\NCCC1CCCC(C)C1)NCc1cccnc1N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is RFADIZJDMSZXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c1-17-6-3-7-18(14-17)10-12-27-23(25-2)28-15-19-8-4-11-26-22(19)29-13-5-9-20(16-29)21(24)30/h4,8,11,17-18,20H,3,5-7,9-10,12-16H2,1-2H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 414.60 g/mol, XLogP of 2.66, 7 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-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111558035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).