4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide

C18H19N3O — CID 142410870

IUPAC4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide
SMILES[H]/N=C(\N=N\[H])c1cc(C)c(-c2cccc3c2CC[C@@H]3O)c(C)c1
InChIInChI=1S/C18H19N3O/c1-10-8-12(18(19)21-20)9-11(2)17(10)15-5-3-4-14-13(15)6-7-16(14)22/h3-5,8-9,16,19-20,22H,6-7H2,1-2H3/b19-18-,21-20+/t16-/m0/s1
InChIKeySNPFXEHPSLFPTQ-DTDNGANXSA-N
MW293.37 g/mol
LogP4.31
Rot. Bonds2

About 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide

4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide (PubChem CID 142410870) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide
PubChem CID142410870
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide
SMILES[H]/N=C(\N=N\[H])c1cc(C)c(-c2cccc3c2CC[C@@H]3O)c(C)c1
InChIInChI=1S/C18H19N3O/c1-10-8-12(18(19)21-20)9-11(2)17(10)15-5-3-4-14-13(15)6-7-16(14)22/h3-5,8-9,16,19-20,22H,6-7H2,1-2H3/b19-18-,21-20+/t16-/m0/s1
InChIKeySNPFXEHPSLFPTQ-DTDNGANXSA-N
XLogP4.31
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide?
The IUPAC name of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide (CID 142410870) is 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide?
The canonical SMILES for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide is [H]/N=C(\N=N\[H])c1cc(C)c(-c2cccc3c2CC[C@@H]3O)c(C)c1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide?
The InChIKey is SNPFXEHPSLFPTQ-DTDNGANXSA-N. The full InChI is InChI=1S/C18H19N3O/c1-10-8-12(18(19)21-20)9-11(2)17(10)15-5-3-4-14-13(15)6-7-16(14)22/h3-5,8-9,16,19-20,22H,6-7H2,1-2H3/b19-18-,21-20+/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide?
4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide is sourced from PubChem (CID 142410870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).