[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate

C21H18ClN3O4 — CID 73398021

IUPAC[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESCc1ccc(NC(=O)CC(N)=NOC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13-6-8-14(9-7-13)24-20(26)12-19(23)25-29-21(27)18-11-10-17(28-18)15-4-2-3-5-16(15)22/h2-11H,12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyOFGCIOCNKSFRJW-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.37
Rot. Bonds6

About [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate

[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate (PubChem CID 73398021) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate
PubChem CID73398021
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESCc1ccc(NC(=O)CC(N)=NOC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13-6-8-14(9-7-13)24-20(26)12-19(23)25-29-21(27)18-11-10-17(28-18)15-4-2-3-5-16(15)22/h2-11H,12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyOFGCIOCNKSFRJW-UHFFFAOYSA-N
XLogP4.37
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.37
H-Bond Donors ≤ 52
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 31671650
3-amino-N-(2-chlorophenyl)-3-[2-(4-ethylanilino)-2-oxoethoxy]iminopropanamide
CID 78766823
N-[3-(4-carbamoylanilino)-3-oxopropyl]-5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 24670493
5-(2-chlorophenyl)-N-[4-(cyclopropanecarbonylamino)phenyl]furan-2-carboxamide
CID 25276463
[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
CID 133221301
5-(2-chlorophenyl)-N-(4-methylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391288
2-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3395437
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide
CID 34924352
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026775
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 45037872

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate?
The IUPAC name of [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate (CID 73398021) is [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate is Cc1ccc(NC(=O)CC(N)=NOC(=O)c2ccc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate?
The InChIKey is OFGCIOCNKSFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-6-8-14(9-7-13)24-20(26)12-19(23)25-29-21(27)18-11-10-17(28-18)15-4-2-3-5-16(15)22/h2-11H,12H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate?
[[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-3-(4-methylanilino)-3-oxopropylidene]amino] 5-(2-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 73398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).