N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H27IN4O3 — CID 111249878

IUPACN-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(NC(=O)c2ccco2)cc1.I
InChIInChI=1S/C23H26N4O3.HI/c1-3-24-23(26-16-18-6-4-7-20(14-18)29-2)25-15-17-9-11-19(12-10-17)27-22(28)21-8-5-13-30-21;/h4-14H,3,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyQMOMMKGUFYJTBB-UHFFFAOYSA-N
MW534.40 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111249878) has the molecular formula C23H27IN4O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111249878
Molecular FormulaC23H27IN4O3
Molecular Weight534.40 g/mol
Exact Mass534.11
IUPAC NameN-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(NC(=O)c2ccco2)cc1.I
InChIInChI=1S/C23H26N4O3.HI/c1-3-24-23(26-16-18-6-4-7-20(14-18)29-2)25-15-17-9-11-19(12-10-17)27-22(28)21-8-5-13-30-21;/h4-14H,3,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyQMOMMKGUFYJTBB-UHFFFAOYSA-N
XLogP4.41
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 54.41
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-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111846594
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111853971
N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111267559
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111853972
N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111231561
N-[4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111940574
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111249878) is N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(NC(=O)c2ccco2)cc1.I.
What is the InChIKey of N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is QMOMMKGUFYJTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.HI/c1-3-24-23(26-16-18-6-4-7-20(14-18)29-2)25-15-17-9-11-19(12-10-17)27-22(28)21-8-5-13-30-21;/h4-14H,3,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 534.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111249878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).