N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C19H27IN4O3 — CID 111773557

IUPACN-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCc1ccccc1OC.I
InChIInChI=1S/C19H26N4O3.HI/c1-14-9-12-26-17(14)18(24)21-10-6-11-22-19(20-2)23-13-15-7-4-5-8-16(15)25-3;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyXBYAYPMRDKWOBT-UHFFFAOYSA-N
MW486.35 g/mol
LogP2.70
Rot. Bonds8

About N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111773557) has the molecular formula C19H27IN4O3 and a molecular weight of 486.35 g/mol. Its IUPAC name is N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID111773557
Molecular FormulaC19H27IN4O3
Molecular Weight486.35 g/mol
Exact Mass486.11
IUPAC NameN-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCc1ccccc1OC.I
InChIInChI=1S/C19H26N4O3.HI/c1-14-9-12-26-17(14)18(24)21-10-6-11-22-19(20-2)23-13-15-7-4-5-8-16(15)25-3;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyXBYAYPMRDKWOBT-UHFFFAOYSA-N
XLogP2.70
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.70
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-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775291
N-[3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776817
3-methyl-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111770840
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111775513
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776463
3-methyl-N-[3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111776845
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111773557) is N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1occc1C)NCc1ccccc1OC.I.
What is the InChIKey of N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is XBYAYPMRDKWOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.HI/c1-14-9-12-26-17(14)18(24)21-10-6-11-22-19(20-2)23-13-15-7-4-5-8-16(15)25-3;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 486.35 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111773557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).