1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane

C16H24N2O — CID 2845669

IUPAC1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane
SMILESC=CCOc1ccccc1CN1CCCN(C)CC1
InChIInChI=1S/C16H24N2O/c1-3-13-19-16-8-5-4-7-15(16)14-18-10-6-9-17(2)11-12-18/h3-5,7-8H,1,6,9-14H2,2H3
InChIKeyZEJNVFYOUQQBTC-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.39
Rot. Bonds5

About 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane

1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane (PubChem CID 2845669) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane
PubChem CID2845669
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane
SMILESC=CCOc1ccccc1CN1CCCN(C)CC1
InChIInChI=1S/C16H24N2O/c1-3-13-19-16-8-5-4-7-15(16)14-18-10-6-9-17(2)11-12-18/h3-5,7-8H,1,6,9-14H2,2H3
InChIKeyZEJNVFYOUQQBTC-UHFFFAOYSA-N
XLogP2.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane (CID 2845669) is 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane is C=CCOc1ccccc1CN1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZEJNVFYOUQQBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-13-19-16-8-5-4-7-15(16)14-18-10-6-9-17(2)11-12-18/h3-5,7-8H,1,6,9-14H2,2H3.
What are the key properties of 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane?
1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 2845669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).