1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane

C15H24N2O — CID 763664

IUPAC1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H24N2O/c1-3-18-15-7-5-14(6-8-15)13-17-10-4-9-16(2)11-12-17/h5-8H,3-4,9-13H2,1-2H3
InChIKeyHOMDGRMJMLFPMB-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.22
Rot. Bonds4

About 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane

1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 763664) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID763664
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C15H24N2O/c1-3-18-15-7-5-14(6-8-15)13-17-10-4-9-16(2)11-12-17/h5-8H,3-4,9-13H2,1-2H3
InChIKeyHOMDGRMJMLFPMB-UHFFFAOYSA-N
XLogP2.22
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane (CID 763664) is 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane is CCOc1ccc(CN2CCCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is HOMDGRMJMLFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-3-18-15-7-5-14(6-8-15)13-17-10-4-9-16(2)11-12-17/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 248.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).