N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H25IN4O3 — CID 111215746

IUPACN-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C22H24N4O3.HI/c1-23-22(25-15-17-6-3-4-7-19(17)28-2)24-14-16-9-11-18(12-10-16)26-21(27)20-8-5-13-29-20;/h3-13H,14-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyRADLKVQUUIDUHQ-UHFFFAOYSA-N
MW520.37 g/mol
LogP4.02
Rot. Bonds7

About N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111215746) has the molecular formula C22H25IN4O3 and a molecular weight of 520.37 g/mol. Its IUPAC name is N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111215746
Molecular FormulaC22H25IN4O3
Molecular Weight520.37 g/mol
Exact Mass520.10
IUPAC NameN-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C22H24N4O3.HI/c1-23-22(25-15-17-6-3-4-7-19(17)28-2)24-14-16-9-11-18(12-10-16)26-21(27)20-8-5-13-29-20;/h3-13H,14-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyRADLKVQUUIDUHQ-UHFFFAOYSA-N
XLogP4.02
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 54.02
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'}

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Related Compounds

N-[3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111216112
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111216495
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111690200
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
N-[3-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111201000
N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111686268
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115
1-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111692939
N-[4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111133677

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111215746) is N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccccc1OC.I.
What is the InChIKey of N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is RADLKVQUUIDUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.HI/c1-23-22(25-15-17-6-3-4-7-19(17)28-2)24-14-16-9-11-18(12-10-16)26-21(27)20-8-5-13-29-20;/h3-13H,14-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 520.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111215746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).