5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H19N3O6 — CID 119222647

IUPAC5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C18H19N3O6/c1-10-14(18(23)24)8-13(27-10)9-20(2)17(22)11-3-6-15(19-12-4-5-12)16(7-11)21(25)26/h3,6-8,12,19H,4-5,9H2,1-2H3,(H,23,24)
InChIKeyHPRIYLTXRNQJKA-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.04
Rot. Bonds7

About 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222647) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222647
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C18H19N3O6/c1-10-14(18(23)24)8-13(27-10)9-20(2)17(22)11-3-6-15(19-12-4-5-12)16(7-11)21(25)26/h3,6-8,12,19H,4-5,9H2,1-2H3,(H,23,24)
InChIKeyHPRIYLTXRNQJKA-UHFFFAOYSA-N
XLogP3.04
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515
4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9227101
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
4-(cyclopropylamino)-N-[(5-methylfuran-2-yl)methyl]-3-nitro-N-propan-2-ylbenzamide
CID 55991857
2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222807
5-[[[3-(cyclopropylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222473
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347
2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119221736

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222647) is 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HPRIYLTXRNQJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-10-14(18(23)24)8-13(27-10)9-20(2)17(22)11-3-6-15(19-12-4-5-12)16(7-11)21(25)26/h3,6-8,12,19H,4-5,9H2,1-2H3,(H,23,24).
What are the key properties of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).