3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane

C16H30N2O — CID 102901677

IUPAC3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
SMILESCC1CN(CC2CCC3(CCCC3)O2)C(C)CCN1
InChIInChI=1S/C16H30N2O/c1-13-11-18(14(2)6-10-17-13)12-15-5-9-16(19-15)7-3-4-8-16/h13-15,17H,3-12H2,1-2H3
InChIKeyHJWCDZXAYOSRHB-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.55
Rot. Bonds2

About 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane

3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane (PubChem CID 102901677) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
PubChem CID102901677
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
SMILESCC1CN(CC2CCC3(CCCC3)O2)C(C)CCN1
InChIInChI=1S/C16H30N2O/c1-13-11-18(14(2)6-10-17-13)12-15-5-9-16(19-15)7-3-4-8-16/h13-15,17H,3-12H2,1-2H3
InChIKeyHJWCDZXAYOSRHB-UHFFFAOYSA-N
XLogP2.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4S)-4-fluoro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 138056632
2-(4-methylazepan-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 63625963
N-[2-(4-methylazepan-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 63626493
N-[2-(4-ethylazepan-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 64363628
N-(oxolan-2-ylmethyl)-2-(4-propylazepan-1-yl)propan-1-amine
CID 64389964
1-(oxolan-2-yl)-N-[2-(4-propylazepan-1-yl)ethyl]ethanamine
CID 64390348
2-(4-ethylazepan-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 64390737
3-Cyclohexyl-7-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 64869460
10-Methyl-11-(oxolan-2-ylmethyl)-7,11-diazaspiro[5.6]dodecane
CID 64870178
3-Cyclohexyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 64870912
10-(Oxolan-2-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64871285
9-Methyl-10-(oxolan-2-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64871399

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane (CID 102901677) is 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane is CC1CN(CC2CCC3(CCCC3)O2)C(C)CCN1.
What is the InChIKey of 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane?
The InChIKey is HJWCDZXAYOSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-13-11-18(14(2)6-10-17-13)12-15-5-9-16(19-15)7-3-4-8-16/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane?
3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane has a molecular weight of 266.43 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 102901677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).