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

C22H33IN4O4 — CID 111692939

IUPACN-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1.I
InChIInChI=1S/C22H32N4O4.HI/c1-3-4-12-28-15-16-29-14-11-24-22(23-2)25-17-18-7-9-19(10-8-18)26-21(27)20-6-5-13-30-20;/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyAEMORAPSQCYDSW-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.65
Rot. Bonds13

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

N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111692939) has the molecular formula C22H33IN4O4 and a molecular weight of 544.43 g/mol. Its IUPAC name is N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111692939
Molecular FormulaC22H33IN4O4
Molecular Weight544.43 g/mol
Exact Mass544.15
IUPAC NameN-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1.I
InChIInChI=1S/C22H32N4O4.HI/c1-3-4-12-28-15-16-29-14-11-24-22(23-2)25-17-18-7-9-19(10-8-18)26-21(27)20-6-5-13-30-20;/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyAEMORAPSQCYDSW-UHFFFAOYSA-N
XLogP3.65
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.65
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

N-[4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111408917
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
N-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111128629
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111535136
N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111191502
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111240829
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111692939) is N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCCCOCCOCCN/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1.I.
What is the InChIKey of N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is AEMORAPSQCYDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4.HI/c1-3-4-12-28-15-16-29-14-11-24-22(23-2)25-17-18-7-9-19(10-8-18)26-21(27)20-6-5-13-30-20;/h5-10,13H,3-4,11-12,14-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111692939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).