1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C22H37IN6O — CID 111734618

IUPAC1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C22H36N6O.HI/c1-16(2)13-17-6-10-28(15-17)22(24-3)26-14-19-5-4-9-25-21(19)27-11-7-18(8-12-27)20(23)29;/h4-5,9,16-18H,6-8,10-15H2,1-3H3,(H2,23,29)(H,24,26);1H
InChIKeyQRDTWGPNKVAFSL-UHFFFAOYSA-N
MW528.48 g/mol
LogP2.84
Rot. Bonds6

About 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111734618) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111734618
Molecular FormulaC22H37IN6O
Molecular Weight528.48 g/mol
Exact Mass528.21
IUPAC Name1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C22H36N6O.HI/c1-16(2)13-17-6-10-28(15-17)22(24-3)26-14-19-5-4-9-25-21(19)27-11-7-18(8-12-27)20(23)29;/h4-5,9,16-18H,6-8,10-15H2,1-3H3,(H2,23,29)(H,24,26);1H
InChIKeyQRDTWGPNKVAFSL-UHFFFAOYSA-N
XLogP2.84
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734168
1-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111744069
1-[3-[(2-methylpropylamino)methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 103880534
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
1-[3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 109490671
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
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-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734097

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111734618) is 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is QRDTWGPNKVAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-16(2)13-17-6-10-28(15-17)22(24-3)26-14-19-5-4-9-25-21(19)27-11-7-18(8-12-27)20(23)29;/h4-5,9,16-18H,6-8,10-15H2,1-3H3,(H2,23,29)(H,24,26);1H.
What are the key properties of 1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 2.84, 6 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-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111734618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).