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

C20H24IN5O2 — CID 111603204

IUPACN-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C20H23N5O2.HI/c1-14-16-7-3-4-8-17(16)27-18(14)13-25-20(21-2)24-11-10-23-19(26)15-6-5-9-22-12-15;/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)(H2,21,24,25);1H
InChIKeyQOXIEEMQCDDSPC-UHFFFAOYSA-N
MW493.35 g/mol
LogP2.85
Rot. Bonds6

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

N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111603204) has the molecular formula C20H24IN5O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111603204
Molecular FormulaC20H24IN5O2
Molecular Weight493.35 g/mol
Exact Mass493.10
IUPAC NameN-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C20H23N5O2.HI/c1-14-16-7-3-4-8-17(16)27-18(14)13-25-20(21-2)24-11-10-23-19(26)15-6-5-9-22-12-15;/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)(H2,21,24,25);1H
InChIKeyQOXIEEMQCDDSPC-UHFFFAOYSA-N
XLogP2.85
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 52.85
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'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995562
N-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111594017
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111394309

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111603204) is N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccnc1)NCc1oc2ccccc2c1C.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is QOXIEEMQCDDSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.HI/c1-14-16-7-3-4-8-17(16)27-18(14)13-25-20(21-2)24-11-10-23-19(26)15-6-5-9-22-12-15;/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)(H2,21,24,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111603204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).