1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane

C15H24N2O — CID 138551851

IUPAC1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
SMILESCCOc1ccc(N2CCN(C)CC(C)C2)cc1
InChIInChI=1S/C15H24N2O/c1-4-18-15-7-5-14(6-8-15)17-10-9-16(3)11-13(2)12-17/h5-8,13H,4,9-12H2,1-3H3
InChIKeyFYDFCQTYMGUWEG-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.47
Rot. Bonds3

About 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane

1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane (PubChem CID 138551851) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
PubChem CID138551851
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
SMILESCCOc1ccc(N2CCN(C)CC(C)C2)cc1
InChIInChI=1S/C15H24N2O/c1-4-18-15-7-5-14(6-8-15)17-10-9-16(3)11-13(2)12-17/h5-8,13H,4,9-12H2,1-3H3
InChIKeyFYDFCQTYMGUWEG-UHFFFAOYSA-N
XLogP2.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 138551639
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
N-(cyclopropylmethyl)-1-(4-ethoxyphenyl)piperidin-3-amine
CID 83996571
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 138552247
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane?
The IUPAC name of 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane (CID 138551851) is 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane is CCOc1ccc(N2CCN(C)CC(C)C2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane?
The InChIKey is FYDFCQTYMGUWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-4-18-15-7-5-14(6-8-15)17-10-9-16(3)11-13(2)12-17/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane?
1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane has a molecular weight of 248.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 138551851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).