5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

C17H22ClIN4O2 — CID 111908580

IUPAC5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H21ClN4O2.HI/c1-2-20-17(21-9-8-12-4-3-5-13(18)10-12)22-11-14-6-7-15(24-14)16(19)23;/h3-7,10H,2,8-9,11H2,1H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyYJPOLITYVPJDMJ-UHFFFAOYSA-N
MW476.75 g/mol
LogP2.95
Rot. Bonds7

About 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908580) has the molecular formula C17H22ClIN4O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111908580
Molecular FormulaC17H22ClIN4O2
Molecular Weight476.75 g/mol
Exact Mass476.05
IUPAC Name5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H21ClN4O2.HI/c1-2-20-17(21-9-8-12-4-3-5-13(18)10-12)22-11-14-6-7-15(24-14)16(19)23;/h3-7,10H,2,8-9,11H2,1H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyYJPOLITYVPJDMJ-UHFFFAOYSA-N
XLogP2.95
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908639
5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 109492710
5-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]furan-2-carboxamide
CID 111908527
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
5-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908621
5-[[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908184
5-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908039
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
2-(3-chlorophenyl)ethylurea
CID 127513466
N-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111196932

Frequently Asked Questions

What is the IUPAC name of 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908580) is 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is YJPOLITYVPJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.HI/c1-2-20-17(21-9-8-12-4-3-5-13(18)10-12)22-11-14-6-7-15(24-14)16(19)23;/h3-7,10H,2,8-9,11H2,1H3,(H2,19,23)(H2,20,21,22);1H.
What are the key properties of 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 476.75 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).