1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H38N6O — CID 111744069

IUPAC1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)C1
InChIInChI=1S/C23H38N6O/c1-4-17(5-2)19-10-13-29(15-19)23(25-3)27-14-18-8-6-11-26-22(18)28-12-7-9-20(16-28)21(24)30/h6,8,11,17,19-20H,4-5,7,9-10,12-16H2,1-3H3,(H2,24,30)(H,25,27)
InChIKeyFFKFXBADNYWADE-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.62
Rot. Bonds7

About 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111744069) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111744069
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)C1
InChIInChI=1S/C23H38N6O/c1-4-17(5-2)19-10-13-29(15-19)23(25-3)27-14-18-8-6-11-26-22(18)28-12-7-9-20(16-28)21(24)30/h6,8,11,17,19-20H,4-5,7,9-10,12-16H2,1-3H3,(H2,24,30)(H,25,27)
InChIKeyFFKFXBADNYWADE-UHFFFAOYSA-N
XLogP2.62
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743846
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-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111734618
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434
1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111957361
1-[3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 166217241
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-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111281483

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111744069) is 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCC(CC)C1CCN(/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)C1.
What is the InChIKey of 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is FFKFXBADNYWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c1-4-17(5-2)19-10-13-29(15-19)23(25-3)27-14-18-8-6-11-26-22(18)28-12-7-9-20(16-28)21(24)30/h6,8,11,17,19-20H,4-5,7,9-10,12-16H2,1-3H3,(H2,24,30)(H,25,27).
What are the key properties of 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 414.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111744069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).