N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C16H27IN6O — CID 111055632

IUPACN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C16H26N6O.HI/c1-2-22-10-4-6-14(22)12-21-16(17)20-9-8-19-15(23)13-5-3-7-18-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,23)(H3,17,20,21);1H
InChIKeyLMBRCCXSVJLLNN-UHFFFAOYSA-N
MW446.34 g/mol
LogP0.82
Rot. Bonds7

About N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111055632) has the molecular formula C16H27IN6O and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111055632
Molecular FormulaC16H27IN6O
Molecular Weight446.34 g/mol
Exact Mass446.13
IUPAC NameN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C16H26N6O.HI/c1-2-22-10-4-6-14(22)12-21-16(17)20-9-8-19-15(23)13-5-3-7-18-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,23)(H3,17,20,21);1H
InChIKeyLMBRCCXSVJLLNN-UHFFFAOYSA-N
XLogP0.82
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111262245
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055623
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111094419
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111095916
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 100629368
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111262054
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817265

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111055632) is N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN1CCCC1C/N=C(\N)NCCNC(=O)c1cccnc1.I.
What is the InChIKey of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is LMBRCCXSVJLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O.HI/c1-2-22-10-4-6-14(22)12-21-16(17)20-9-8-19-15(23)13-5-3-7-18-11-13;/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,19,23)(H3,17,20,21);1H.
What are the key properties of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 446.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).