9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane

C18H26ClNO3 — CID 74233749

IUPAC9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCOc1cc(Cl)cc(CN2CCC3(CCOCC3)CC2)c1OC
InChIInChI=1S/C18H26ClNO3/c1-21-16-12-15(19)11-14(17(16)22-2)13-20-7-3-18(4-8-20)5-9-23-10-6-18/h11-12H,3-10,13H2,1-2H3
InChIKeyAWWQBAPTVYGIIA-UHFFFAOYSA-N
MW339.86 g/mol
LogP3.75
Rot. Bonds4

About 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane

9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 74233749) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID74233749
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCOc1cc(Cl)cc(CN2CCC3(CCOCC3)CC2)c1OC
InChIInChI=1S/C18H26ClNO3/c1-21-16-12-15(19)11-14(17(16)22-2)13-20-7-3-18(4-8-20)5-9-23-10-6-18/h11-12H,3-10,13H2,1-2H3
InChIKeyAWWQBAPTVYGIIA-UHFFFAOYSA-N
XLogP3.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
(5S)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 95227016
2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
CID 45246733
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
1-[(5-chloro-2,3-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117356301
4-chloro-2-methoxy-6-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 104666562
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
1-[(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)methyl]piperazine
CID 117495714
N-[[1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 56704279
[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084550

Frequently Asked Questions

What is the IUPAC name of 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane (CID 74233749) is 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane is COc1cc(Cl)cc(CN2CCC3(CCOCC3)CC2)c1OC.
What is the InChIKey of 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is AWWQBAPTVYGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-21-16-12-15(19)11-14(17(16)22-2)13-20-7-3-18(4-8-20)5-9-23-10-6-18/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 339.86 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 74233749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).