5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide

C19H22ClN3O2 — CID 18181888

IUPAC5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3cccc(N)c3Cl)o2)C2CCN1CC2
InChIInChI=1S/C19H22ClN3O2/c1-11-18(12-7-9-23(11)10-8-12)22-19(24)16-6-5-15(25-16)13-3-2-4-14(21)17(13)20/h2-6,11-12,18H,7-10,21H2,1H3,(H,22,24)
InChIKeyKBNDJPJKWLTFEZ-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.39
Rot. Bonds3

About 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide

5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide (PubChem CID 18181888) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
PubChem CID18181888
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3cccc(N)c3Cl)o2)C2CCN1CC2
InChIInChI=1S/C19H22ClN3O2/c1-11-18(12-7-9-23(11)10-8-12)22-19(24)16-6-5-15(25-16)13-3-2-4-14(21)17(13)20/h2-6,11-12,18H,7-10,21H2,1H3,(H,22,24)
InChIKeyKBNDJPJKWLTFEZ-UHFFFAOYSA-N
XLogP3.39
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide (CID 18181888) is 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide is CC1C(NC(=O)c2ccc(-c3cccc(N)c3Cl)o2)C2CCN1CC2.
What is the InChIKey of 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The InChIKey is KBNDJPJKWLTFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-11-18(12-7-9-23(11)10-8-12)22-19(24)16-6-5-15(25-16)13-3-2-4-14(21)17(13)20/h2-6,11-12,18H,7-10,21H2,1H3,(H,22,24).
What are the key properties of 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 18181888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).