4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide

C13H19N3O — CID 62973944

IUPAC4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCCOCC1
InChIInChI=1S/C13H19N3O/c1-10-3-4-11(13(14)15)12(9-10)16-5-2-7-17-8-6-16/h3-4,9H,2,5-8H2,1H3,(H3,14,15)
InChIKeyRFLQERKCKLKEHC-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.51
Rot. Bonds2

About 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide

4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide (PubChem CID 62973944) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
PubChem CID62973944
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCCOCC1
InChIInChI=1S/C13H19N3O/c1-10-3-4-11(13(14)15)12(9-10)16-5-2-7-17-8-6-16/h3-4,9H,2,5-8H2,1H3,(H3,14,15)
InChIKeyRFLQERKCKLKEHC-UHFFFAOYSA-N
XLogP1.51
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.51
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

2-(azepan-1-yl)-4-methylbenzenecarboximidamide
CID 55057394
4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
CID 62968020
2-(3-azaspiro[5.5]undecan-3-yl)-4-methylbenzenecarboximidamide
CID 62937438
2-(2,2-dimethylmorpholin-4-yl)-4-methylbenzenecarboximidamide
CID 62309167
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenecarboximidamide
CID 81202892
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylbenzenecarboximidamide
CID 113335752
4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 63609906
2-amino-1-(4-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117115575
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The IUPAC name of 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide (CID 62973944) is 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C)cc1N1CCCOCC1.
What is the InChIKey of 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
The InChIKey is RFLQERKCKLKEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-3-4-11(13(14)15)12(9-10)16-5-2-7-17-8-6-16/h3-4,9H,2,5-8H2,1H3,(H3,14,15).
What are the key properties of 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide?
4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide has a molecular weight of 233.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 62973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).