1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane

C17H26N2O2 — CID 83137987

IUPAC1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
SMILESCc1cc(OCC2CCCO2)ccc1N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-14-12-15(21-13-16-4-2-11-20-16)5-6-17(14)19-9-3-7-18-8-10-19/h5-6,12,16,18H,2-4,7-11,13H2,1H3
InChIKeyIYGDPTZJCIXLAZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane

1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane (PubChem CID 83137987) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
PubChem CID83137987
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
SMILESCc1cc(OCC2CCCO2)ccc1N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-14-12-15(21-13-16-4-2-11-20-16)5-6-17(14)19-9-3-7-18-8-10-19/h5-6,12,16,18H,2-4,7-11,13H2,1H3
InChIKeyIYGDPTZJCIXLAZ-UHFFFAOYSA-N
XLogP2.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-2-methylphenyl)-1,4-diazepane
CID 83134110
1-[2-methyl-4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 83137989
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1,4-diazepane
CID 65166523
1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
CID 119414799
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1-[4-(cyclopentylmethoxy)-2-methylphenyl]piperidin-4-amine
CID 83137977
[(2S)-2-methylpiperazin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124571660
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
1-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]piperazine
CID 83137838
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane (CID 83137987) is 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane is Cc1cc(OCC2CCCO2)ccc1N1CCCNCC1.
What is the InChIKey of 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane?
The InChIKey is IYGDPTZJCIXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-12-15(21-13-16-4-2-11-20-16)5-6-17(14)19-9-3-7-18-8-10-19/h5-6,12,16,18H,2-4,7-11,13H2,1H3.
What are the key properties of 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane?
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 83137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).