2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide

C13H18ClN3O — CID 62972678

IUPAC2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1CCCOC(C)C1
InChIInChI=1S/C13H18ClN3O/c1-9-8-17(6-3-7-18-9)11-5-2-4-10(14)12(11)13(15)16/h2,4-5,9H,3,6-8H2,1H3,(H3,15,16)
InChIKeyXJDGCOPWLQVROZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.24
Rot. Bonds2

About 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide

2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide (PubChem CID 62972678) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide
PubChem CID62972678
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1CCCOC(C)C1
InChIInChI=1S/C13H18ClN3O/c1-9-8-17(6-3-7-18-9)11-5-2-4-10(14)12(11)13(15)16/h2,4-5,9H,3,6-8H2,1H3,(H3,15,16)
InChIKeyXJDGCOPWLQVROZ-UHFFFAOYSA-N
XLogP2.24
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide (CID 62972678) is 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1N1CCCOC(C)C1.
What is the InChIKey of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide?
The InChIKey is XJDGCOPWLQVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-8-17(6-3-7-18-9)11-5-2-4-10(14)12(11)13(15)16/h2,4-5,9H,3,6-8H2,1H3,(H3,15,16).
What are the key properties of 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide?
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 62972678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).