5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide

C17H20Cl2N4O3 — CID 109492710

IUPAC5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H20Cl2N4O3/c1-2-21-17(22-8-13-3-4-15(26-13)16(20)25)23-9-14(24)10-5-11(18)7-12(19)6-10/h3-7,14,24H,2,8-9H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyLPBQXPKIFAWRNL-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.47
Rot. Bonds7

About 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide

5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide (PubChem CID 109492710) has the molecular formula C17H20Cl2N4O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
PubChem CID109492710
Molecular FormulaC17H20Cl2N4O3
Molecular Weight399.28 g/mol
Exact Mass398.09
IUPAC Name5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H20Cl2N4O3/c1-2-21-17(22-8-13-3-4-15(26-13)16(20)25)23-9-14(24)10-5-11(18)7-12(19)6-10/h3-7,14,24H,2,8-9H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyLPBQXPKIFAWRNL-UHFFFAOYSA-N
XLogP2.47
TPSA112.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109492724
5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908580
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218
5-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908128
5-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908039
5-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908621
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109492429
5-[[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908184
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
3-[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide;hydroiodide
CID 109492719
5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908418
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142

Frequently Asked Questions

What is the IUPAC name of 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide (CID 109492710) is 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(C(N)=O)o1)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The InChIKey is LPBQXPKIFAWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3/c1-2-21-17(22-8-13-3-4-15(26-13)16(20)25)23-9-14(24)10-5-11(18)7-12(19)6-10/h3-7,14,24H,2,8-9H2,1H3,(H2,20,25)(H2,21,22,23).
What are the key properties of 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide has a molecular weight of 399.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 109492710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).