3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane

C18H28N2O — CID 65442279

IUPAC3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
SMILESCOc1ccc(CCN2CC(C3CC3)NCCC2C)cc1
InChIInChI=1S/C18H28N2O/c1-14-9-11-19-18(16-5-6-16)13-20(14)12-10-15-3-7-17(21-2)8-4-15/h3-4,7-8,14,16,18-19H,5-6,9-13H2,1-2H3
InChIKeyWYBRAWSLCLUJSJ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.70
Rot. Bonds5

About 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane

3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane (PubChem CID 65442279) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
PubChem CID65442279
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
SMILESCOc1ccc(CCN2CC(C3CC3)NCCC2C)cc1
InChIInChI=1S/C18H28N2O/c1-14-9-11-19-18(16-5-6-16)13-20(14)12-10-15-3-7-17(21-2)8-4-15/h3-4,7-8,14,16,18-19H,5-6,9-13H2,1-2H3
InChIKeyWYBRAWSLCLUJSJ-UHFFFAOYSA-N
XLogP2.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
CID 64940736
(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675884
3-cyclopropyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016758
5-tert-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methylpiperazine
CID 64930181
1-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978832
3-cyclopropyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65177699
1-[2-(3-cyclopropyl-7-methyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907669
3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64871414
3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64870444
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
2-[2-(4-methoxyphenyl)ethyl]-2-azabicyclo[2.2.2]octan-5-one
CID 84612699

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane (CID 65442279) is 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane is COc1ccc(CCN2CC(C3CC3)NCCC2C)cc1.
What is the InChIKey of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane?
The InChIKey is WYBRAWSLCLUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14-9-11-19-18(16-5-6-16)13-20(14)12-10-15-3-7-17(21-2)8-4-15/h3-4,7-8,14,16,18-19H,5-6,9-13H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane?
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane has a molecular weight of 288.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 65442279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).