3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

C19H24ClN3O — CID 175656729

IUPAC3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESClc1cccc(CC2COC3(CCN(Cc4ncc[nH]4)CC3)C2)c1
InChIInChI=1S/C19H24ClN3O/c20-17-3-1-2-15(11-17)10-16-12-19(24-14-16)4-8-23(9-5-19)13-18-21-6-7-22-18/h1-3,6-7,11,16H,4-5,8-10,12-14H2,(H,21,22)
InChIKeyFQMJFQSYPCNZBR-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.68
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 175656729) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID175656729
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESClc1cccc(CC2COC3(CCN(Cc4ncc[nH]4)CC3)C2)c1
InChIInChI=1S/C19H24ClN3O/c20-17-3-1-2-15(11-17)10-16-12-19(24-14-16)4-8-23(9-5-19)13-18-21-6-7-22-18/h1-3,6-7,11,16H,4-5,8-10,12-14H2,(H,21,22)
InChIKeyFQMJFQSYPCNZBR-UHFFFAOYSA-N
XLogP3.68
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methyl]oxetane
CID 129453186
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
7-(1H-imidazol-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130863312
N-[(4S)-9-(1H-imidazol-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 124991686
7-benzyl-2-(1H-imidazol-2-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138213
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]pyridine
CID 95816983
3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 142916236
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanol
CID 124950946
(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 142916237
8-(1H-imidazol-2-ylmethyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72890162
3-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
CID 130679869

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (CID 175656729) is 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is Clc1cccc(CC2COC3(CCN(Cc4ncc[nH]4)CC3)C2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is FQMJFQSYPCNZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O/c20-17-3-1-2-15(11-17)10-16-12-19(24-14-16)4-8-23(9-5-19)13-18-21-6-7-22-18/h1-3,6-7,11,16H,4-5,8-10,12-14H2,(H,21,22).
What are the key properties of 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 345.87 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 175656729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).