N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C20H28IN5O — CID 111649123

IUPACN-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H27N5O.HI/c1-15-11-16(2)13-17(12-15)6-8-24-20(21-3)25-10-9-23-19(26)18-5-4-7-22-14-18;/h4-5,7,11-14H,6,8-10H2,1-3H3,(H,23,26)(H2,21,24,25);1H
InChIKeyCUMJWSFBQSMIRB-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.45
Rot. Bonds7

About N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111649123) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111649123
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC NameN-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H27N5O.HI/c1-15-11-16(2)13-17(12-15)6-8-24-20(21-3)25-10-9-23-19(26)18-5-4-7-22-14-18;/h4-5,7,11-14H,6,8-10H2,1-3H3,(H,23,26)(H2,21,24,25);1H
InChIKeyCUMJWSFBQSMIRB-UHFFFAOYSA-N
XLogP2.45
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
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CID 111227620
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111627713
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995562
N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111603204
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
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N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111649123) is N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccnc1)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is CUMJWSFBQSMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-15-11-16(2)13-17(12-15)6-8-24-20(21-3)25-10-9-23-19(26)18-5-4-7-22-14-18;/h4-5,7,11-14H,6,8-10H2,1-3H3,(H,23,26)(H2,21,24,25);1H.
What are the key properties of N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111649123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).