N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide

C18H20FN3O — CID 69222995

IUPACN-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide
SMILESC/C(=N\Cc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H](N)[C@H](O)C2
InChIInChI=1S/C18H20FN3O/c1-11(21-10-12-2-5-14(19)6-3-12)22-15-7-4-13-8-17(23)18(20)16(13)9-15/h2-7,9,17-18,23H,8,10,20H2,1H3,(H,21,22)/t17-,18-/m1/s1
InChIKeySZRUOKXAJLVWCZ-QZTJIDSGSA-N
MW313.38 g/mol
LogP2.77
Rot. Bonds3

About N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide

N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide (PubChem CID 69222995) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide
PubChem CID69222995
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC NameN-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide
SMILESC/C(=N\Cc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H](N)[C@H](O)C2
InChIInChI=1S/C18H20FN3O/c1-11(21-10-12-2-5-14(19)6-3-12)22-15-7-4-13-8-17(23)18(20)16(13)9-15/h2-7,9,17-18,23H,8,10,20H2,1H3,(H,21,22)/t17-,18-/m1/s1
InChIKeySZRUOKXAJLVWCZ-QZTJIDSGSA-N
XLogP2.77
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
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 N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The IUPAC name of N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide (CID 69222995) is N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide.
What is the SMILES notation for N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The canonical SMILES for N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide is C/C(=N\Cc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H](N)[C@H](O)C2.
What is the InChIKey of N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The InChIKey is SZRUOKXAJLVWCZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-11(21-10-12-2-5-14(19)6-3-12)22-15-7-4-13-8-17(23)18(20)16(13)9-15/h2-7,9,17-18,23H,8,10,20H2,1H3,(H,21,22)/t17-,18-/m1/s1.
What are the key properties of N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide has a molecular weight of 313.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide is sourced from PubChem (CID 69222995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).