1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane

C14H22N2O2 — CID 82297543

IUPAC1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane
SMILESCOc1ccc(N2CCCNCC2C)c(OC)c1
InChIInChI=1S/C14H22N2O2/c1-11-10-15-7-4-8-16(11)13-6-5-12(17-2)9-14(13)18-3/h5-6,9,11,15H,4,7-8,10H2,1-3H3
InChIKeyIWHAXTLNLLNCBQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.89
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane

1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane (PubChem CID 82297543) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane
PubChem CID82297543
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane
SMILESCOc1ccc(N2CCCNCC2C)c(OC)c1
InChIInChI=1S/C14H22N2O2/c1-11-10-15-7-4-8-16(11)13-6-5-12(17-2)9-14(13)18-3/h5-6,9,11,15H,4,7-8,10H2,1-3H3
InChIKeyIWHAXTLNLLNCBQ-UHFFFAOYSA-N
XLogP1.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane (CID 82297543) is 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane is COc1ccc(N2CCCNCC2C)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane?
The InChIKey is IWHAXTLNLLNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-10-15-7-4-8-16(11)13-6-5-12(17-2)9-14(13)18-3/h5-6,9,11,15H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane?
1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane has a molecular weight of 250.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane is sourced from PubChem (CID 82297543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).