1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane

C17H28N2O2 — CID 115943307

IUPAC1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
SMILESCC(C)(C)OCCOc1ccccc1N1CCCNCC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)21-14-13-20-16-8-5-4-7-15(16)19-11-6-9-18-10-12-19/h4-5,7-8,18H,6,9-14H2,1-3H3
InChIKeyGSNCHDXXPHFVIP-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.68
Rot. Bonds5

About 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane

1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane (PubChem CID 115943307) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
PubChem CID115943307
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
SMILESCC(C)(C)OCCOc1ccccc1N1CCCNCC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)21-14-13-20-16-8-5-4-7-15(16)19-11-6-9-18-10-12-19/h4-5,7-8,18H,6,9-14H2,1-3H3
InChIKeyGSNCHDXXPHFVIP-UHFFFAOYSA-N
XLogP2.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
CID 65181009
1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
CID 55037049
1-(2-octoxyphenyl)piperazine
CID 63461603
2-(2-piperazin-1-ylphenoxy)ethanol;hydrobromide
CID 117067034
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
2-[(2-piperazin-1-ylphenoxy)methyl]pyrimidine
CID 62700527
1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
CID 82869614
4-(2-piperazin-1-ylphenoxy)butanenitrile
CID 114284674
1,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 169285678
1-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]piperazine
CID 173335330
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane (CID 115943307) is 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane is CC(C)(C)OCCOc1ccccc1N1CCCNCC1.
What is the InChIKey of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane?
The InChIKey is GSNCHDXXPHFVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2,3)21-14-13-20-16-8-5-4-7-15(16)19-11-6-9-18-10-12-19/h4-5,7-8,18H,6,9-14H2,1-3H3.
What are the key properties of 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane?
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane has a molecular weight of 292.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane is sourced from PubChem (CID 115943307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).