N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H25IN4O4 — CID 111046782

IUPACN-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCOc1ccc(CN/C(N)=N/Cc2cccc(NC(=O)c3ccco3)c2)cc1OC.I
InChIInChI=1S/C22H24N4O4.HI/c1-28-18-9-8-16(12-20(18)29-2)14-25-22(23)24-13-15-5-3-6-17(11-15)26-21(27)19-7-4-10-30-19;/h3-12H,13-14H2,1-2H3,(H,26,27)(H3,23,24,25);1H
InChIKeyAJHWWJMQQQTTNO-UHFFFAOYSA-N
MW536.37 g/mol
LogP3.77
Rot. Bonds8

About N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111046782) has the molecular formula C22H25IN4O4 and a molecular weight of 536.37 g/mol. Its IUPAC name is N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111046782
Molecular FormulaC22H25IN4O4
Molecular Weight536.37 g/mol
Exact Mass536.09
IUPAC NameN-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCOc1ccc(CN/C(N)=N/Cc2cccc(NC(=O)c3ccco3)c2)cc1OC.I
InChIInChI=1S/C22H24N4O4.HI/c1-28-18-9-8-16(12-20(18)29-2)14-25-22(23)24-13-15-5-3-6-17(11-15)26-21(27)19-7-4-10-30-19;/h3-12H,13-14H2,1-2H3,(H,26,27)(H3,23,24,25);1H
InChIKeyAJHWWJMQQQTTNO-UHFFFAOYSA-N
XLogP3.77
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111201000
N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111040354
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046750
N-[3-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046737
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798
N-[3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111216112
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111046782) is N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is COc1ccc(CN/C(N)=N/Cc2cccc(NC(=O)c3ccco3)c2)cc1OC.I.
What is the InChIKey of N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is AJHWWJMQQQTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.HI/c1-28-18-9-8-16(12-20(18)29-2)14-25-22(23)24-13-15-5-3-6-17(11-15)26-21(27)19-7-4-10-30-19;/h3-12H,13-14H2,1-2H3,(H,26,27)(H3,23,24,25);1H.
What are the key properties of N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 536.37 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111046782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).