4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid

C20H19N3O5 — CID 17056083

IUPAC4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H19N3O5/c24-20(25)15-3-1-14(2-4-15)19-10-9-18(28-19)13-21-11-12-22-16-5-7-17(8-6-16)23(26)27/h1-10,21-22H,11-13H2,(H,24,25)
InChIKeyMBGYMEZAHUSYBY-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.75
Rot. Bonds9

About 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid

4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17056083) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17056083
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H19N3O5/c24-20(25)15-3-1-14(2-4-15)19-10-9-18(28-19)13-21-11-12-22-16-5-7-17(8-6-16)23(26)27/h1-10,21-22H,11-13H2,(H,24,25)
InChIKeyMBGYMEZAHUSYBY-UHFFFAOYSA-N
XLogP3.75
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056084
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17057138
4-[5-[[2-(4-nitrobenzoyl)hydrazinyl]methyl]furan-2-yl]benzoic acid
CID 175002845
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212837
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
CID 122072992

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid (CID 17056083) is 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is MBGYMEZAHUSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-20(25)15-3-1-14(2-4-15)19-10-9-18(28-19)13-21-11-12-22-16-5-7-17(8-6-16)23(26)27/h1-10,21-22H,11-13H2,(H,24,25).
What are the key properties of 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid?
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 381.39 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17056083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).