5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

C16H23IN4O4 — CID 111908702

IUPAC5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C16H22N4O4.HI/c1-18-16(20-10-12-5-6-14(24-12)15(17)21)19-7-3-8-22-11-13-4-2-9-23-13;/h2,4-6,9H,3,7-8,10-11H2,1H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyAPBFYNWCOVEJIO-UHFFFAOYSA-N
MW462.29 g/mol
LogP1.86
Rot. Bonds9

About 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908702) has the molecular formula C16H23IN4O4 and a molecular weight of 462.29 g/mol. Its IUPAC name is 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111908702
Molecular FormulaC16H23IN4O4
Molecular Weight462.29 g/mol
Exact Mass462.08
IUPAC Name5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C16H22N4O4.HI/c1-18-16(20-10-12-5-6-14(24-12)15(17)21)19-7-3-8-22-11-13-4-2-9-23-13;/h2,4-6,9H,3,7-8,10-11H2,1H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyAPBFYNWCOVEJIO-UHFFFAOYSA-N
XLogP1.86
TPSA115.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398965
5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908330
methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400058
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908702) is 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)o1.I.
What is the InChIKey of 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is APBFYNWCOVEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4.HI/c1-18-16(20-10-12-5-6-14(24-12)15(17)21)19-7-3-8-22-11-13-4-2-9-23-13;/h2,4-6,9H,3,7-8,10-11H2,1H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 462.29 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).