1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C22H31IN6O — CID 111758842

IUPAC1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1ccccn1.I
InChIInChI=1S/C22H30N6O.HI/c1-24-22(27-14-20-9-2-3-10-25-20)26-13-17-6-4-7-18(12-17)15-28-11-5-8-19(16-28)21(23)29;/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,23,29)(H2,24,26,27);1H
InChIKeyMSLUVFLZZDFWDT-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.26
Rot. Bonds7

About 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111758842) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111758842
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC Name1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1ccccn1.I
InChIInChI=1S/C22H30N6O.HI/c1-24-22(27-14-20-9-2-3-10-25-20)26-13-17-6-4-7-18(12-17)15-28-11-5-8-19(16-28)21(23)29;/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,23,29)(H2,24,26,27);1H
InChIKeyMSLUVFLZZDFWDT-UHFFFAOYSA-N
XLogP2.26
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]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-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111767298
1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111766428
1-[[3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111982922
1-[[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111768327
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193264
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111758842) is 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1ccccn1.I.
What is the InChIKey of 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is MSLUVFLZZDFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-24-22(27-14-20-9-2-3-10-25-20)26-13-17-6-4-7-18(12-17)15-28-11-5-8-19(16-28)21(23)29;/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,23,29)(H2,24,26,27);1H.
What are the key properties of 1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.26, 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-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111758842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).