5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide

C15H16ClN3O3 — CID 11393090

IUPAC5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
SMILESCC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIInChI=1S/C15H16ClN3O3/c1-8(2)21-11-4-3-9(16)7-10(11)12-5-6-13(22-12)14(20)19-15(17)18/h3-8H,1-2H3,(H4,17,18,19,20)
InChIKeyYCVYRFKFCYYUKB-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.80
Rot. Bonds4

About 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide

5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide (PubChem CID 11393090) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
PubChem CID11393090
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
SMILESCC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIInChI=1S/C15H16ClN3O3/c1-8(2)21-11-4-3-9(16)7-10(11)12-5-6-13(22-12)14(20)19-15(17)18/h3-8H,1-2H3,(H4,17,18,19,20)
InChIKeyYCVYRFKFCYYUKB-UHFFFAOYSA-N
XLogP2.80
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The IUPAC name of 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide (CID 11393090) is 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide.
What is the SMILES notation for 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The canonical SMILES for 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide is CC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1.
What is the InChIKey of 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The InChIKey is YCVYRFKFCYYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-8(2)21-11-4-3-9(16)7-10(11)12-5-6-13(22-12)14(20)19-15(17)18/h3-8H,1-2H3,(H4,17,18,19,20).
What are the key properties of 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide has a molecular weight of 321.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-propan-2-yloxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide is sourced from PubChem (CID 11393090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).