3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane

C20H28N2O2 — CID 56900212

IUPAC3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESC#CCOc1c(CN2CCC3(CCNCC3)CC2)cccc1OC
InChIInChI=1S/C20H28N2O2/c1-3-15-24-19-17(5-4-6-18(19)23-2)16-22-13-9-20(10-14-22)7-11-21-12-8-20/h1,4-6,21H,7-16H2,2H3
InChIKeyHGYBCPAQMYHPJP-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.67
Rot. Bonds5

About 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane

3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 56900212) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID56900212
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESC#CCOc1c(CN2CCC3(CCNCC3)CC2)cccc1OC
InChIInChI=1S/C20H28N2O2/c1-3-15-24-19-17(5-4-6-18(19)23-2)16-22-13-9-20(10-14-22)7-11-21-12-8-20/h1,4-6,21H,7-16H2,2H3
InChIKeyHGYBCPAQMYHPJP-UHFFFAOYSA-N
XLogP2.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxynaphthalen-1-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907099
2-[(4-methoxynaphthalen-1-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907098
4-(2-methoxyphenyl)-1-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-ol
CID 46966233
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95729851
N-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63057600
2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane
CID 3233910
3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-methoxyphenol
CID 120908197
1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 87947047
2-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70765346
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
8-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70706140

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane (CID 56900212) is 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane is C#CCOc1c(CN2CCC3(CCNCC3)CC2)cccc1OC.
What is the InChIKey of 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is HGYBCPAQMYHPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-15-24-19-17(5-4-6-18(19)23-2)16-22-13-9-20(10-14-22)7-11-21-12-8-20/h1,4-6,21H,7-16H2,2H3.
What are the key properties of 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 328.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 56900212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).