N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide

C19H23FN4O — CID 142404932

IUPACN'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/N(C)N)cc(C)c1-c1ccc(F)c2c1CC[C@@H]2O
InChIInChI=1S/C19H23FN4O/c1-10-8-12(19(21)23-24(3)22)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)25/h4,6,8-9,16,25H,5,7,22H2,1-3H3,(H2,21,23)/t16-/m0/s1
InChIKeyQPKBHMLUXMRUPM-INIZCTEOSA-N
MW342.42 g/mol
LogP2.51
Rot. Bonds3

About N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide

N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide (PubChem CID 142404932) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide
PubChem CID142404932
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC NameN'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/N(C)N)cc(C)c1-c1ccc(F)c2c1CC[C@@H]2O
InChIInChI=1S/C19H23FN4O/c1-10-8-12(19(21)23-24(3)22)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)25/h4,6,8-9,16,25H,5,7,22H2,1-3H3,(H2,21,23)/t16-/m0/s1
InChIKeyQPKBHMLUXMRUPM-INIZCTEOSA-N
XLogP2.51
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide (CID 142404932) is N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide is Cc1cc(/C(N)=N/N(C)N)cc(C)c1-c1ccc(F)c2c1CC[C@@H]2O.
What is the InChIKey of N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide?
The InChIKey is QPKBHMLUXMRUPM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-10-8-12(19(21)23-24(3)22)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)25/h4,6,8-9,16,25H,5,7,22H2,1-3H3,(H2,21,23)/t16-/m0/s1.
What are the key properties of N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide?
N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide has a molecular weight of 342.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzenecarboximidamide is sourced from PubChem (CID 142404932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).