N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C22H33IN6O — CID 111718983

IUPACN-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H32N6O.HI/c1-18(28(3)17-19-8-5-4-6-9-19)11-13-26-22(23-2)27-15-14-25-21(29)20-10-7-12-24-16-20;/h4-10,12,16,18H,11,13-15,17H2,1-3H3,(H,25,29)(H2,23,26,27);1H
InChIKeyHVAQEMSOMUEMKU-UHFFFAOYSA-N
MW524.45 g/mol
LogP2.51
Rot. Bonds10

About N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111718983) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111718983
Molecular FormulaC22H33IN6O
Molecular Weight524.45 g/mol
Exact Mass524.18
IUPAC NameN-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccnc1)NCCC(C)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H32N6O.HI/c1-18(28(3)17-19-8-5-4-6-9-19)11-13-26-22(23-2)27-15-14-25-21(29)20-10-7-12-24-16-20;/h4-10,12,16,18H,11,13-15,17H2,1-3H3,(H,25,29)(H2,23,26,27);1H
InChIKeyHVAQEMSOMUEMKU-UHFFFAOYSA-N
XLogP2.51
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 52.51
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-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111719052
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111718983) is N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(/NCCNC(=O)c1cccnc1)NCCC(C)N(C)Cc1ccccc1.I.
What is the InChIKey of N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is HVAQEMSOMUEMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-18(28(3)17-19-8-5-4-6-9-19)11-13-26-22(23-2)27-15-14-25-21(29)20-10-7-12-24-16-20;/h4-10,12,16,18H,11,13-15,17H2,1-3H3,(H,25,29)(H2,23,26,27);1H.
What are the key properties of N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111718983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).