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

C19H22FN3O — CID 69223014

IUPACN'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide
SMILESC/C(=N\c1ccc2c(c1)C(N)C(O)C2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-12(23(2)11-13-3-6-15(20)7-4-13)22-16-8-5-14-9-18(24)19(21)17(14)10-16/h3-8,10,18-19,24H,9,11,21H2,1-2H3/b22-12+
InChIKeyDZCVVXFXPAMZBJ-WSDLNYQXSA-N
MW327.40 g/mol
LogP2.92
Rot. Bonds3

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

N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide (PubChem CID 69223014) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide
PubChem CID69223014
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC NameN'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide
SMILESC/C(=N\c1ccc2c(c1)C(N)C(O)C2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-12(23(2)11-13-3-6-15(20)7-4-13)22-16-8-5-14-9-18(24)19(21)17(14)10-16/h3-8,10,18-19,24H,9,11,21H2,1-2H3/b22-12+
InChIKeyDZCVVXFXPAMZBJ-WSDLNYQXSA-N
XLogP2.92
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.92
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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Related Compounds

N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide
CID 122189494
4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59654582
N-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-N'-[(4-fluorophenyl)methyl]ethanimidamide
CID 69222995
4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 122191006
N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 59654588
(1R,2R)-6-[(4-fluoro-N-methylanilino)methyl]-2-hydroxy-2,3-dihydro-1H-indene-1-carboxamide
CID 69129552
2-(3-chlorophenyl)-6-N-[(4-fluorophenyl)methyl]-6-N-methyl-2,3-dihydro-1H-indene-1,6-diamine
CID 69190117
N-[(4-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998007
2-cyclopentyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 62361848
N-[(7R,8R)-8-amino-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-N'-[2-(4-fluorophenyl)ethyl]ethanimidamide
CID 69221896
N'-[(4-fluorophenyl)methyl]-N'-methylmethanediamine
CID 115225832
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530

Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide?
The IUPAC name of N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide (CID 69223014) is N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide.
What is the SMILES notation for N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide?
The canonical SMILES for N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide is C/C(=N\c1ccc2c(c1)C(N)C(O)C2)N(C)Cc1ccc(F)cc1.
What is the InChIKey of N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide?
The InChIKey is DZCVVXFXPAMZBJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-12(23(2)11-13-3-6-15(20)7-4-13)22-16-8-5-14-9-18(24)19(21)17(14)10-16/h3-8,10,18-19,24H,9,11,21H2,1-2H3/b22-12+.
What are the key properties of N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide?
N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide has a molecular weight of 327.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-2-hydroxy-2,3-dihydro-1H-inden-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanimidamide is sourced from PubChem (CID 69223014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).